홈MCP워크벤치Skills
홈워크벤치알림마이페이지
Huagongshe 오픈 프로젝트：[email protected]AI 접속: llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.7.8
돌아가기
Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HCID 853433생성일: 2026년 10월 27일

(E)-2-메톡시-4-(프로프-1-에닐)페놀

(E)-2-메톡시-4-(프로프-1-에닐)페놀 · (e)-isoeugenol · Phenol, 2-methoxy-4-(1-propenyl)-, (E)- · Eugenol EP Impurity G · Iso-Eugenol, Mainly Trans · (E)-isoeugenol,trans-isoeugenol · Isoeugenol, predominantly trans · trans-2-methoxy-4-propenylphenol

https://huagongshe.com/ko/chemical/853433

(E)-2-메톡시-4-(프로프-1-에닐)페놀 분자 구조식

식별자 및 물리적 특성

CAS No.5932-68-3
분자식C10H12O2
평균 분자량164.2 g/mol
단동위원소 질량164.08372962 g/mol
SMILESC/C=C/c1ccc(O)c(OC)c1
InChIKeyBJIOGJUNALELMI-ONEGZZNKSA-N
PubChem CID853433
ChEMBLCHEMBL193598
ChEBICHEBI:18224
EC No.202-590-7
DTXSIDDTXSID50872350
현지명(E)-2-메톡시-4-(프로프-1-에닐)페놀

화학 및 물리적 성질

XLogP2.6
극성 표면적29.5
수소 결합 공여자 수1
수소 결합 수용자 수2
회전 가능 결합 수2
무거운 원자 수12
형식 전하0
복잡도154
물질 분류Other Uses -> Food Additives
의약품Pharmaceuticals -> Listed in ZINC15
화장품Cosmetics ingredient -> BaseFlavorFragranceOther (Specify)Masking
SpringerMaterials PropertiesBoiling point
향료Fragrance Ingredient (Isoeugenol) -> IFRA transparency List
LogP(분배 계수)log Kow = 3.04
냄새Spice-clove odor100.00%에서. 달콤하고 매콤한 카네이션 페놀 꽃
식품 첨가물FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
밀도1.08 at 77 °F (NTP, 1992) - Denser than waterwill sink1.080 g/cu cm at 25 °C1.079-1.085d420 1.087
향미제EU Flavoring substances
Viscosity7.476 centipoise at 20 °C
Color/FormOily liquideasily becomes somewhat yellow
녹는점33°
끓는 점bp12 140°
증기압1Pa at 25℃
굴절률nHe20 1.5778
pKa(산도 계수)10.10±0.31(Predicted)
향취 유형매운
용해도709mg/L at 20℃
주요 응용청소용품화장품음식 및 음료개인 위생 관리
InChI1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKeyBJIOGJUNALELMI-ONEGZZNKSA-N
SMILESO(C)c1c(ccc(c1)\C=C\C)O
LogP(분배 계수)2.1 at 25℃

안전 및 규제

GHS 분류WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1995) of reports.H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]
규제 정보Chemical: Phenol, 2-methoxy-4-(1-propenyl)-Chemical: Phenol, 2-methoxy-4-(1-propenyl)-, (E)-Hazard Traits - CarcinogenicityFragrance AllergenCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 2-methoxy-4-(1-propen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methoxy-4-(1-propen-1-yl)- 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)Status: Active Update: 23-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18867
기타 안전 정보IMAP assessments - Isoeugenol and its constituent isomers: Human health tier II assessment
화재 위험This chemical is combustible. (NTP, 1992)
유해성 요약An irritantPossible sensitizer[MSDSonline] Isoeugenol is a fragrance allergen that causes allergic contact dermatitis. [Marks, p. 168, 172] Danger of skin sensitization[MAK] Common allergen in cosmetics and perfumes[Kanerva, p. 1805] See Eugenol.
FDA 요건Isoeugenol 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.
반응성 그룹

용도

용도

Isoeugenol is a reagent used in the synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones with their in silico ADMET properties that may be useful in antitumor treatments.

일반 설명

Isoeugenol belongs to the class of phenylpropenes, a naturally occurring aroma compound found in various plant species. It is predominantly used as a flavoring agent in food products and beverages. Owing to its antioxidant and anti-inflammatory activities, it is commonly used in cosmetics, dentistry, and traditional medicine.

Hydrocarbons, Aliphatic Unsaturated
Air and Water ReactionsSlightly water soluble (NTP, 1992).
NFPA Hazard Classification2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.0 - Materials that in themselves are normally stable, even under fire conditions.
Hazard Classes and CategoriesAcute Tox. 4 (99.5%)Acute Tox. 4 (97.4%)Acute toxicity (ingestion) - category 4Acute toxicity (Oral) - Category 4Skin Sens. 1A
Critical Temperature and PressureCrticial temperature: 718.774 deg Kcritical pressure: 30.142 atm
소화This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)
응급 처치EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
비화재 누출 대응SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
처리 방법SRP: 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.
Personal Protective Equipment (PPE)RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
환경 거동TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 680(SRC), determined from a structure estimation method(2), indicates that isoeugenol is expected to have low mobility in soil(SRC). Volatilization of isoeugenol from moist soil surfaces is expected to occur(SRC) given an estimated Henry's Law constant of 3.6X10-6 atm-cu m/mole(SRC), based upon its vapor pressure, 0.0135 mm Hg at 25 °C(3), and water solubility, 810 mg/L(4). Isoeugenol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3). Isoeugenol was found to be readily biodegradable using a Manometric Respirometry Test in which isoeugenol reached 79% biodegradation after 28 days(4)the biodegradation started on day 2 and reached 79% at the end of the 10-day window period(4).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 680(SRC), determined from a structure estimation method(2), indicates that isoeugenol 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 3.6X10-6 atm-cu m/mole(SRC), derived from its vapor pressure, 0.0135 mm Hg at 25 °C(4), and water solubility, 810(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 13 and 100 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 47(SRC), from its log Kow and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Isoeugenol is degraded in natural water by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in water is estimated to be 20.6 days(SRC), calculated from its rate constant of 3.9X10+10 L/mol-sec(7). Isoeugenol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isoeugenol, which has an extrapolated vapor pressure of 0.0135 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isoeugenol 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 4.3 hours(SRC), calculated from its rate constant of 8.9X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Vapor-phase isoeugenol is also degraded in the atmosphere by reaction with ozone(SRC)the half-life for this reaction in air is estimated to be 3 hours(SRC), calculated from its rate constant of 1X10-16 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).
유해 작용Skin Sensitizer - An agent that can induce an allergic reaction in the skin.
Plant ConcentrationsIsoeugenol was detected in the skin and pulp of Queen Anne's pocket melon (Cucumis melo var dudaim (L.) Naudin) at respective concentrations of 25.4 mg/kg and 2.7 mg/kg(1). Isoeugenol was identified as an odorant component of ginger oil(2).Isoeugenol concentrations in various plants(1).[Table#8033]
Ongoing Test StatusThe following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical.[Available from, as of June 21, 2012: http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=97-54-1]
Effluent ConcentrationsTwo condensate effluents generated at a Canadian mill involved with bleached softwood pulp production contained isoeugenol concentrations of 10 ng/mL and 121 ng/mL(1). Isoeugenol was detected in 6 effluents collected from 13 paper and pulp in Quebec Canada in 1990 at a concentration of 0 (detection limit not specified) to 28643 ug/L(2). The emission rate of isoeugenol in wood smoke from the combustion of oak, eucalyptus and pine wood was reported as 1.0, 0.5 and 17 ug/g respectively(3). The emission rate of isoeugenol in wood smoke from the combustion of pine wood logs, oak wood logs and synthetic logs was reported as 8.04 mg/kg, 0.16 mg/kg and not detected respectively(4).
Soil Adsorption/MobilityUsing a structure estimation method based on molecular connectivity indices(1), the Koc of isoeugenol can be estimated to be 680(SRC). According to a classification scheme(2), this estimated Koc value suggests that isoeugenol is expected to have low mobility in soil.
Natural Pollution SourcesIsoeugenol occurs in ylang-ylang and other essential oils(1). Isoeugenol was detected in the skin and pulp of Queen Anne's pocket melon (Cucumis melo var dudaim L. Naudin)(2). Isoeugenol was identified as an odorant component of ginger oil(3). Isoeugenol was identified as an emission component in wood smoke from the combustion of wood(4,5).
Human Toxicity Excerpts/HUMAN EXPOSURE STUDIES/ The potential of isoeugenol, an important fragrance and flavor ingredient, to induce delayed contact hypersensitivity or to elicit pre-existing sensitization reactions in man was evaluated by analyzing patch-test data from dermatitic and non-dermatitic subjects. Results from a total of 6512 patch tests (involving approximately 5850 subjects) on isoeugenol alone and on various consumer products and fragrance blends containing isoeugenol, were collected from fragrance and formulator companies. Hypersensitivity induced by isoeugenol was concentration dependent. All but two of the reactions occurring in this survey were at exposure concentrations greater than or equal to 0.8% isoeugenol. No induced reactions occurred in the 1004 patch tests reported at isoeugenol concentrations between 0.03 and 0.5%. One induced reaction in 32 patch tests was attributable to isoeugenol at a concentration of 0.02% while another induced reaction in 23 patch tests conducted at the same concentration was resolved to an isoeugenol-eugenol mixture. One elicited reaction at an isoeugenol concentration of 0.04% occurred in the 6512 patch tests reported in this survey. This single elicitation was resolved to an isoeugenol-eugenol mixture, but the specific causative agent was not identified. The results of this survey indicate that isoeugenol has a very low potential for either eliciting pre-existing sensitization reactions ('elicited' reactions) or inducing hypersensitivity ('induced' reactions) in subjects exposed to consumer products containing this ingredient./HUMAN EXPOSURE STUDIES/ The elicitation response in allergic contact dermatitis is dose dependent, but the time-concentration relationship for elicitation has not previously been described. In this study 27 isoeugenol-sensitive patients participated in serial dilution patch tests with isoeugenol and a double-blinded Repeated Open Application Test (ROAT) using two concentrations of isoeugenol, 0.2 and 0.05%. Seven controls without isoeugenol allergy were also included. The participants applied 3.72 +/- 1.57 (mean +/- SD) mg/sq cm of coded isoeugenol solutions twice a day to a 3 x 3 sq cm area on the volar aspect of the right and left arm, respectively. For each test site the applications continued until a reaction appeared or for a maximum of 28 days. The minimal criteria for a positive reaction regarded as allergic contact dermatitis was persistent erythema at the ROAT test site. All controls were negative and 16/24 (66.7%) of the included isoeugenol-sensitive subjects showed a positive ROAT to the 0.2% solution within the study period (Fisher's test, p = 0.0024). Ten of the positive patients also reacted to the 0.05% solution. The median number of days until a positive reaction to the 0.2% solution was 7 days and was 15 days for the 0.05% solution. There was a highly significant correlation between the patients' patch test threshold and the number of days until a positive ROAT. In conclusion, the time until an isoeugenol allergic individual reacts in a ROAT depends on the individual sensitivity as well as the exposure concentrationsfor low concentrations of the allergen or low degree of sensitivity, the allergic contact dermatitis may develop after several weeks of exposure. Therefore, a negative ROAT after 7 days may be a false negative./HUMAN EXPOSURE STUDIES/ Axillary dermatitis is common and overrepresented in people with contact allergy to fragrances. Many people suspect their deodorants to be the incriminating products. In order to investigate the significance of isoeugenol in deodorants for the development of axillary dermatitis when used by people with and without contact allergy to isoeugenol, patch tests with deodorants and ethanol solutions with isoeugenol, as well as repeated open application tests (ROAT) with roll-on deodorants with and without isoeugenol at various concentrations, were performed in 35 dermatitis patients, 10 without and 25 with contact allergy to isoeugenol. A positive ROAT was observed only in patients hypersensitive to isoeugenol (P<0.001) and only in the axilla to which the deodorants containing isoeugenol had been applied (P<0.001). Deodorants containing isoeugenol in the concentration range of 0.0063-0.2% used 2 times daily on healthy skin can thus elicit axillary dermatitis within a few weeks in people with contact allergy to isoeugenol./HUMAN EXPOSURE STUDIES/ ... During a five-year period 3,065 patients with contact dermatitis were patch tested using a specific mix of fragrances. 509 (16.6%) patients were allergic to the fragrance mix, while 258 (8.4%) patients exhibited an allergic reaction to Myroxylon pereirae (balsam of Peru). Between those 509 patients, 157 were patch tested with eight individual substances contained in the fragrance mix: cinnamal, cinnamyl alcohol, eugenol, isoeugenol, geraniol, hydroxycitronellal, alpha-amyl cinnamal and Evernia prunastri (oak moss). The most frequent allergens were isoeugenol 57.9% (91/157), eugenol 55.4% (87/157), cinnamyl alcohol 34.4% (54/157) and Evernia prunastri (oak moss) 24.2% (38/157). ...
Artificial Pollution SourcesIsoeugenol's production and use as a fragrance in household laundry and cleaning products(1) and perfumes(2), as a flavoring agent and in the manufacture of vanillin(3) may result in its release to the environment through various waste streams(SRC). Its application as a fish anesthetic/sedative(4) will result in its direct release to the environment(SRC).
Environmental BiodegradationAEROBIC: Isoeugenol, at a concentration of 100 mg/L, was found to be readily biodegradable using a Manometric Respirometry Test (OECD Guideline 301F) in which isoeugenol reached 79% biodegradation after 28 days(1)the biodegradation started on day 2 and reached 79% at the end of the 10-day window period(1).
Carcinogen ClassificationIsoeugenolGroup 2B: Possibly carcinogenic to humansVolume 134: (2024) Aspartame, Methyleugenol, and Isoeugenol2024 online2023
Environmental BioconcentrationAn estimated BCF of 47 was calculated in fish for isoeugenol(SRC), using a log Kow of 3.04(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).
수질 위해 등급(WGK)WGK 3
위험 등급Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
저장 분류10 - Combustible liquids