Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
티몰
티몰 · 3-히드록시-P-시멘 · 2-이소프로필-5-메틸-페놀 · P-시멘-3-올 · 이소프로필-메타-크레솔 · TB · 2-ISOPROPYL-5-METHYLPHENOL · THYMOL CRYSTALS
식별자 및 물리적 특성
| CAS No. | 89-83-8 |
|---|---|
| 분자식 | C10H14O |
| 평균 분자량 | 150.22 g/mol |
| 단동위원소 질량 | 150.10446507 g/mol |
| SMILES | Cc1ccc(C(C)C)c(O)c1 |
| InChIKey | MGSRCZKZVOBKFT-UHFFFAOYSA-N |
| PubChem CID | 6989 |
| ChEMBL | CHEMBL29411 |
| ChEBI | CHEBI:27607 |
| EC No. | 201-944-8 |
| DTXSID | DTXSID6034972 |
| 현지명 | 티몰 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 120 |
| 물질 분류 | Biological Agents -> Plant Oils and Extracts |
| 의약품 | Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Antibiotics |
| 지질 | Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102] |
| 화장품 | Cosmetic ingredients (Thymol) -> CIR (Cosmetic Ingredient Review)Hair dyeingDenaturantMasking |
| pH | Solution in alcohol is neutral to litmus |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Thymol) -> IFRA transparency List |
| 농약 | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: ApprovedPesticide (Thymol) -> USDA PDB |
| LogP(분배 계수) | log Kow = 3.30 |
| 냄새 | Odor of thymeA spicy-herbal, slightly medicinal odor reminiscent of thymeAromatic odor백리향 같은 냄새 |
| 맛 | Pungent, causticSWEET, MEDICINAL, SPICYAromatic taste |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 녹는점 | 48-51 °C(lit.) |
| 끓는 점 | 232 °C(lit.) |
| 밀도 | 0.965 g/mL at 25 °C(lit.) |
| 증기압 | 1 mm Hg ( 64 °C) |
| FEMA | 3066 | THYMOL |
| 굴절률 | nD20 1.5227nD25 1.5204 |
| 인화점 | 216 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 에탄올: 용해성50mg/mL |
| pKa(산도 계수) | 10.59±0.10(Predicted) |
| 물리적 상태 | 결정 또는 결정성 분말 |
| 색상 | 하얀색 |
| 향취 유형 | 약초 |
| 생물학적 소스 | synthetic |
| 용해도 | 0.1g/100mL(20℃) |
| JECFA Number | 709 |
| Merck | 14,9399 |
| BRN | 1907135 |
| 헨리 상수 | 2.0×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 안정성 | 안정적인. 강한 산화제, 유기 물질, 강한 염기와 호환되지 않습니다. |
| 주요 응용 | 진단 검사 제조혈액학조직학 |
| 화장품 원료 기능 | 구강 관리변성제피부 컨디셔닝 - 기타향기 |
| InChI | 1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 |
| InChIKey | MGSRCZKZVOBKFT-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(C)cc1O |
| LogP(분배 계수) | 3.3 at 20℃ |
| NIST | Phenol, 5-methyl-2-(1-methylethyl)-(89-83-8) |
| EPA | Thymol (89-83-8) |
화학적 성질
Thymol occurs as colorless or often large translucent crystals, or as a white crystalline powder with a herbal odor (aromatic and thymelike) and a pungent caustic taste.
안전 및 규제
| GHS 분류 | DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Phenol, 5-methyl-2-(1-methylethyl)-Regulation (EC) No 1831/2003 (amended)Phenol, 5-methyl-2-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 5-methyl-2-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Dossier complete 2011/266/EU, Reg. (EU) 2018/155, Reg. (EU) 2023/1757, Reg. (EU) No 568/2013Status: Active Update: 01-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11030Thymol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Phenol, 5-methyl-2-(1-methylethyl)-: Human health tier I assessment |
| 화재 가능성 | Flammable |
| 유해성 요약 | Mild irritant with systemic effects similar to those of phenolIf ingested causes stomach pain, vomiting, and hyperactivityCan cause convulsions and comaEmergency treatment: Phenol and related agents[HSDB] Causes somnolence, ataxia, and coma at lethal doses in rats[RTECS] Can cause burns[eChemPortal: ESIS] No increased birth defects in 52 pregnancies with exposure during the first trimester[REPROTOX] Safe when used as a flavoring agent in food[JECFA] Causes burnsHarmful if swallowed[Aldrich MSDS] See Phenol. |
| FDA 요건 | Thymol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and b) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.Thymol for use as a preservative only is an indirect food additive for use as a component of adhesives.Approved as an excipient (CDER, 1996) |
| Special Reports | USEPA/Office of Prevention, Pesticides and Toxic SubstancesReregistration Eligibility Decision Document - Thymol (September 1993). The RED summarizes the risk assessment conclusions and outlines any risk reduction measures necessary for the pesticide to continue to be registered in the U.S.[Available from, as of November 4, 2014: http://www.epa.gov/pesticides/reregistration/status.htm] |
| FIFRA 요건 | Thymolexemption from the requirement of a tolerance. (a) Time-limited exemptions from the requirement of a tolerance are established for residues of thymol on honey and honeycomb in connection with use of the pesticide under section 18 emergency exemptions granted by the EPA. These time-limited exemptions from the requirement of a tolerance for residues of thymol will expire and are revoked on June 30, 2007. (b) An exemption from the requirement of a tolerance for residues of the thymol (as present in thyme oil) in or on food commodities when applied/used in/on public eating places, dairy processing equipment, and/or food processing equipment and utensils.The Agency has concluded from its review of this information that thymol can be used without resulting in unreasonable adverse effects to human health and the environment. The Agency, therefore, finds that all products containing thymol as an active ingredient as the sole active ingredient are eligible for reregistration.As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their continued use. Under this pesticide reregistration program, EPA examines newer health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether the use of the pesticide does not pose unreasonable risk in accordance to newer saftey standards, such as those described in the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA '88 were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern than those on List C, and with List C containing pesticides of greater concern than those on List D. Thymol is found on List C. Case No: 3143Pesticide type: insecticide, fungicide, rodenticide, antimicrobialCase Status: RED Approved 09/93OPP has made a decision that some/all uses of the pesticide are eligible for reregistration, as reflected in a Reregistration Eligibility Decision (RED) document.Active ingredient (AI): ThymolAI Status: OPP has completed a Reregistration Eligibility Decision (RED) document for the case/AI. |
| Toxic Combustion Products | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Hazard Classes and Categories | Acute Tox. 4 (> 99.9%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4Hazardous to the aquatic environment (Acute) - Category 2Skin sensitization - Category 1BAcute Tox. 4 * |
| Skin, Eye, and Respiratory Irritations | ...thymol is corrosive to the skin and eye.In humans, thymol on its own or as an ingredient in combination preparations, considering its wide use, has led to primary skin irritation ... . |
| Hazardous Reactivities and Incompatibilities | Incompatible with acetanilide.Incompatible materials: Strong oxidizing agents, strong bases |
| Firefighting Hazards | Special hazards arising from the substance or mixture: Carbon oxides |
| 소화 절차 | Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary. |
| 보관 조건 | Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. |
| 정리 방법 | Collect with a brush onto a paper sheet. Place in an iron pan in hood. Burn the paper.Accidental Release Measures. Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Methods and materials for containment and cleaning up: Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal. |
| 처리 방법 | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal and plant lifeand conformance with environmental and public health regulations.Waste treatment methods. Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional waste disposal service to dispose of this material. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. Contaminated packaging: Dispose of as unused product. |
| Preventive Measures | Protect body from contamination. No eating in work areas.Precautions for safe handling: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed.Appropriate engineering controls: Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker. |
| Allowable Tolerances | Thymolexemption from the requirement of a tolerance. (a) Time-limited exemptions from the requirement of a tolerance are established for residues of thymol on honey and honeycomb in connection with use of the pesticide under section 18 emergency exemptions granted by the EPA. These time-limited exemptions from the requirement of a tolerance for residues of thymol will expire and are revoked on June 30, 2007. (b) An exemption from the requirement of a tolerance for residues of the thymol (as present in thyme oil) in or on food commodities when applied/used in/on public eating places, dairy processing equipment, and/or food processing equipment and utensils. |
| Protective Action Criteria (PAC) | 2.9 [mg/m3]32 [mg/m3]190 [mg/m3] |
| Personal Protective Equipment (PPE) | Wear rubber gloves, face shield, and multipurpose /NIOSH approved respirator/.Eye/face protection: Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).Skin protection: Handle with gloves.Body Protection: Complete suit protecting against chemicals. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace.Respiratory protection: Where risk assessment shows air-purifying respirators are appropriate use a full-face particle respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). |
| 상호 작용 | Thymol (TOH) was investigated for its ability to protect against mercuric chloride (HgCl2 )-induced cytotoxicity and genotoxicity using human hepatocarcinoma (HepG2) cell line. 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide assay confirmed the efficacy of TOH pretreatment in attenuating HgCl2 -induced cytotoxicity. Pretreatment with TOH inhibited HgCl2 -induced genotoxicity, depolarization of mitochondrial membrane, oxidative stress, and mitochondrial superoxide levels. Interestingly, TOH (100 uM) alone elevated the intracellular basal glutathione S-transferase (GST) levels and TOH pretreatment abrogated the decrease in glutathione, GST, superoxide dismutase, and catalase levels even after HgCl2 intoxication. Furthermore, TOH was also capable of inhibiting HgCl2 -induced apoptotic as well as necrotic cell death analyzed by flowcytometric analysis of cells dual stained with Annexin-FITC/propidium iodide. The present findings clearly indicate the cytoprotective potential of TOH against HgCl2 -induced toxicity, which may be attributed to its free radical scavenging ability which facilitated in reducing oxidative stress and mitochondrial damage thereby inhibiting cell death.Thymol is a natural monoterpene phenol primarily found in thyme, oregano, and tangerine peel. It has been shown to possess anti-inflammatory property both in vivo and in vitro. /The present paper studied/ the anti-inflammatory effect of thymol in lipopolysaccharide (LPS)-stimulated mouse mammary epithelial cells (mMECs). The mMECs were stimulated with LPS in the presence or absence of thymol (10, 20, 40 ug/mL). The concentrations of tumor necrosis factor a (TNF-a), interleukin (IL)-6, and IL-1beta in the supernatants of culture were determined using enzyme-linked immunosorbent assay. Cyclooxygenase-2 (COX-2), inducible nitric oxide synthase (iNOS), extracellular signal-regulated protein kinase (ERK), c-Jun N-terminal kinase (JNK), nuclear factor-kappaB (NF-kappaB), and inhibitor protein of NF-kappaB (IkappaBa) were measured using western blot. The results showed that thymol markedly inhibited the production of TNF-a and IL-6 in LPS-stimulated mMECs. The expression of iNOS and COX-2 was also suppressed by thymol in a dose-dependent manner. Furthermore, thymol blocked the phosphorylation of IkappaBa, NF-kappaB p65, ERK, JNK, and p38 mitogen-activated protein kinases (MAPKs) in LPS-stimulated mMECs. These results indicate that thymol exerted anti-inflammatory property in LPS-stimulated mMECs by interfering the activation of NF-kappaB and MAPK signaling pathways. Thereby, thymol may be a potential therapeutic agent against mastitis. |
| 생태독성 수치 | LC50Species: Daphnia magna (Water Flea) age 1-2 instar larvaConditions: freshwater, static, 20 °C, pH 6.5-8.5Concentration: 3200 ug/L for 96 hrSpecies: Gammarus fasciatus (Scud) juvenileSpecies: Pimephales promelas (Fathead Minnow) juvenile |
| 환경 거동 | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1500(SRC), determined from a structure estimation method(2), indicates that thymol is expected to have low mobility in soil(SRC). Volatilization of thymol from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 3.5X10-6 atm-cu m/mole(SRC), based upon its vapor pressure, 0.016 mm Hg(3), and water solubility, 900 mg/L(4). In an agronomic soil dissipation study using radio-labeled thymol, cumulative volatilization reached 26% of total radioactivity (thymol + degradates) after one month(5). A 0% of theoretical BOD using activated sludge in the Japanese MITI test suggests that thymol is not readily biodegradable(6). However, other studies have found thymol to be readily biodegradable(7-9). Laboratory tests using chernozem soil observed a thymol degradation of 100% in 3 days of incubation(8). A laboratory study using soil from the Iowa State University Research Farm observed a thymol dissipation half-life of 5 days, but less than 3% was mineralized over a 30-day period(5).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1500(SRC), determined from a structure estimation method(2), indicates that thymol is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 3.5X10-6 atm-cu m/mole(SRC), derived from its vapor pressure, 0.016 mm Hg(n), and water solubility, 900 mg/L(4). Using this Henry's Law constant and an estimation method(5), volatilization half-lives for a model river and model lake are 13 and 98 days, respectively(SRC). According to a classification scheme(6), a BCF range of 7.8 to 48 measured in carp (Cyprinus carpio) over a 6-week period(7), suggests the potential for bioconcentration in aquatic organisms is low to moderate(SRC). A 0% of theoretical BOD using activated sludge in the Japanese MITI test suggests that thymol is not readily biodegradable(7). However, other studies have found thymol to be readily biodegradable(8,9). In aerobic degradation tests using river water from the Tamagawa River in Japan as the inoculum, thymol exhibited degradation of about 50% after 8 days of incubation(8). A laboratory study using pond water from the Iowa State University Horticultural Farm measured a thymol dissipation half-life of 16 days(10). Thymol is a phenol and phenols are susceptible to photooxidation (indirect photolysis) in natural waters exposed to sunlight with a half-life on the order of 13 days(11). Thymol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(5).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), thymol, which has a vapor pressure of 0.016 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase thymol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 3.6 hours(SRC), calculated from its rate constant of 1.1X10-10 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Thymol is a phenol and phenols react readily with NO3 radicals in the atmosphere during nighttime hours(4)the half-life for the reaction of phenol in nighttime air is estimated to be about 1 hour(SRC). Based on the results of water degradation tests under light versus dark conditions(5), direct photolysis is not expected to be an important fate process(SRC). |
| 식품 조사 수치 | Thymol was detected at concentrations of 1.0-6.5 ug/kg in Spanish honeydew honey(1). |
| 유해 작용 | Neurotoxin - Other CNS neurotoxin |
| 독성 요약 | The CIR Expert panel concludes Sodium p-Chloro-m-Cresol, p-Chloro-m-Cresol, Chlorothymol, m-Cresol, o-Cresol, Isopropyl Cresols, Thymol, o-Cymen-5-ol, Cavacrol are safe at concentrations up to 0.5% in cosmeticshowever, the available data are insufficient to support the safety of p-Cresol and Mixed Cresols for use in cosmetic products.Safe for use in cosmetics, with qualificationsIDENTIFICATION AND USE: Thymol forms colorless crystals, often large, or white crystalline powder. It is used as a pesticide (insecticide, fungicide, rodenticide, antimicrobial)also used in perfumeryas a mold and mildew preventivein microscopyas a preservativeantioxidantflavoringand lab reagent. Thymol is included in an FDA over-the-counter drug used as an antibacterial and antifungal agent, and approved as an excipient. HUMAN EXPOSURE AND TOXICITY: In humans, thymol on its own or as an ingredient in combination preparations, considering its wide use, has led to primary skin irritation and skin sensitisation only in rare cases. Thymol is a mild local irritant. It resembles phenol in its systemic actions but is less toxic, partly because it is less soluble. It produces gastric pain, nausea, vomiting, central hyperactivity (eg, talkativeness), occasionally convulsions, coma, cardiac and respiratory collapse. Thymol was not genotoxic in the human colon carcinoma cell line Caco-2. ANIMAL STUDIES: On acute oral administration, thymol is harmful whereas it is practically non-toxic following acute dermal application. In the rabbit, thymol is corrosive to the skin and eye. Rats subjected to subchronic administration in the feed for a period of 19 weeks tolerate thymol at 10000 ppm. Thymol did not increase the incidence of spontaneous lung tumors in mice. In embryonic chickens, thymol causes multiple malformations on injection into the air bubble or the yolk sac. In vivo, oral administration of thymol does not induce micronuclei in mice even in the toxic dose range. In the Salmonella/microsome assay, thymol exhibits no mutagenic effecthowever, it has been reported to give positive results in the UDS test (liquid scintillation) and in the SCE test with embryonic cells of the Syrian hamster. The findings are statistically significant, though there is no strict dose-response relationship. The various other actions of thymol include cytotoxic, antineoplastic, antibacterial, fungicidal, anti-inflammatory, spasmolytic and other pharmacodynamic effects. ECOTOXICITY STUDIES: The effects of thymol on olfactory memory and gene expression in the brain of the honeybee were explored in bees previously exposed to thymol, and the specificity of the bee response to the conditioned stimulus was lost 24 hr after learning. The results also indicated that the genes coding for the cellular targets of thymol could be rapidly regulated after exposure to this molecule. Essential oils (including thymol) are used by beekeepers to control the Varroa mites infesting honeybee colonies. |
| 생태독성 발췌 | /OTHER TERRESTRIAL SPECIES/ Essential oils are used by beekeepers to control the Varroa mites that infest honeybee colonies. So, bees can be exposed to thymol formulations in the hive. The effects of the monoterpenoid thymol were explored on olfactory memory and gene expression in the brain of the honeybee. In bees previously exposed to thymol (10 or 100 ng/bee), the specificity of the response to the conditioned stimulus (CS) was lost 24 hr after learning. Besides, the octopamine receptor OA1 gene Amoa1 showed a significant decrease of expression 3 hr after exposure with 10 or 100 ng/bee of thymol. With the same doses, expression of Rdl gene, coding for a GABA receptor subunit, was not significantly modified but the trpl gene was upregulated 1 and 24 hr after exposure to thymol. These data indicated that the genes coding for the cellular targets of thymol could be rapidly regulated after exposure to this molecule. |
| Plant Concentrations | Thymol is the main constituent of thyme and some origanum oils(1)it also occurs in many other essential oils(1).Thymol concentrations in plants(1). |
| Ongoing Test Status | EPA has released the first beta version (version 0.5) of the Interactive Chemical Safety for Sustainability (iCSS) Dashboard. The beta version of the iCSS Dashboard provides an interactive tool to explore rapid, automated (or in vitro high-throughput) chemical screening data generated by the Toxicity Forecaster (ToxCast) project and the federal Toxicity Testing in the 21st century (Tox21) collaboration. /The title compound was tested by ToxCast and/or Tox21 assaysClick on the "Chemical Explorer" button on the tool bar to see the data./[USEPAICSS Dashboard ApplicationAvailable from, as of June 27, 2014: http://actor.epa.gov/dashboard/] |
| Effluent Concentrations | Thymol was identified as one of many biogenic volatile compounds emitted from dominant vegetation species tested from sites in Atlanta GA, Rhinelander WI and Hayden CO(1)The thymol emission rate from North White Cedar was 0.1 ug/hr(1). Thymol was qualitatively detected in two secondary effluents during 1980 sampling at POTWs (publicly owned treatment works) in Illinois(2). |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc of thymol can be estimated to be 1500(SRC). According to a classification scheme(2), this estimated Koc value suggests that thymol is expected to have low mobility in soil. |
| Natural Pollution Sources | Thymol is the main constituent of thyme and some origanum oilsit also occurs in many other essential oils(1,2).REPORTED IN ESSENTIAL OILS OF ... SATUREIA THYMERA, ORIGANUM FLORIBUNDUM, OCIMUM VIRIDE, OCIMUM GRATISSIMUM, & PARTICULARLY IN THYME (THYMUS VULGARIS L, T CAPITATUS, T SERPILLUM L), WHERE IT IS CONTAINED UP TO 50%.THYMOL HAS BEEN OBTAINED FROM MONARDA DIDYMA LINNE, M PUNCTATA (HORSEMINT), AMMI COPTICUM, OCIMUM BASILICUM, & PTYCHOTIS AGOWAN. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XP2275000 |
| 운송 번호(UN) | UN 3261 8/PG 3 |
| 독성 | LD50 orally in rats: 980 mg/kg (Jenner) |
| 관세 코드 | 29071900 |
| 위험 문구(R) | 22-34-51/53 |
| 위험 표시 | C,N |
| 안전 문구(S) | 26-28-36/37/39-45-61-28A |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1B |
| 기존화학 물질 | KE-24420 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
| 유해 물질 데이터 | 89-83-8(Hazardous Substances Data) |
용도
출처
Reported in the essential oils of Monarda punctata, Satureia thymera, Origanum floribundum, Ocimum viride, Ocimum gratissimum and particularly in thyme (Thymus vulgaris L., T. capitatus, T. serpillum L.), where it is contained up to 50%. Also reported found in citrus peel oils, orange and tangerine juice, bilberry, cranberry, blueberry, papaya, blackberry, celery seed, chive, clove bud, cumin seed, ginger, peppermint oil, corn mint oil, Scotch spearmint oil, nutmeg, parsley, thyme, Gruyere cheese, parmesan cheese, romano cheese, white wine, black tea, plum, sweet and wild marjoram, fenugreek, mango, cardamom, dill herb and seed, licorice, lovage leaf, buckwheat, sweet corn, elder flower, cherimoya, rosemary, lemon balm, Spanish sage, anise hyssop, sweet grass oil, eucalyptus oil and mastic gum oil.
용도
Thymol is more commonly used in flavor compositions, mainly in toothpaste flavor, cough drops, mouth washes, gargles and chewing gums. It is often used partly for its antiseptic effect in such products. The concentration may vary from 2 to I00 ppm, highest in chewing gums.A newer use of Thymol is that in imitation Mandarin flavor, since the material was identified in Mandarin peel oil in 1963. It blends excellently with Citrus, Mint, Spice and herbaceous flavor materials or with fruity complexes.
일반 설명
Thymol is a monoterpene phenol derivative. It is a key volatile aroma constituent of the essential oil of plants such as thyme, basil, and oregano. It has strong antioxidant, antibacterial, anticarcinogenesis, anti-inflammatory, and antiseptic properties.
제조 및 합성 방법
생산 방법
Thymol is obtained from the volatile oil of thyme (Thymus vulgaris Linne′ (Fam. Labiatae)) by fractional distillation followed by extraction and recrystallization. Thyme oil yields about 20–30% thymol. Thymol may also be produced synthetically from pcymene, menthone, or piperitone, or by the interaction of m-cresol with isopropyl chloride.