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HCID 31244생성일: 2026년 10월 27일

아니스알데히드

아니스알데히드 · ar-Anisaldehyde · METHOXYBENZALDEHYDE(UNSPECIFIED) · 1-Chloro-4-(methylsulfanyl)benzene

https://huagongshe.com/ko/chemical/31244

아니스알데히드 분자 구조식

식별자 및 물리적 특성

CAS No.123-11-5
분자식C8H8O2
평균 분자량136.15 g/mol
단동위원소 질량136.0524295 g/mol
SMILESCOc1ccc(C=O)cc1
InChIKeyZRSNZINYAWTAHE-UHFFFAOYSA-N
PubChem CID31244
ChEMBLCHEMBL161598
ChEBICHEBI:28235
EC No.204-602-6
DTXSIDDTXSID2026997
현지명아니스알데히드

화학 및 물리적 성질

XLogP1.8
극성 표면적26.3
수소 결합 공여자 수0
수소 결합 수용자 수2
회전 가능 결합 수2
무거운 원자 수10
형식 전하0
복잡도104
물질 분류Other Classes -> Benzaldehydes
SpringerMaterials PropertiesSchoenflies notation
향료Fragrance Ingredient (p-Methoxybenzaldehyde) -> IFRA transparency List
LogP(분배 계수)log Kow = 1.761.61
냄새Hawthorn odorOdor resembles that of coumarinSweet powdery, spicy creamy, fruity, vanilla and hay-like. Coumarin, almond, anisic with berry nuances.
맛Sweet powdery, spicy creamy, spice anise, nutty, cherry pit and almond-like nuances.It has a bitter flavor above 30 to 40 ppm.
식품 첨가물FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
밀도1.1191 g/cu cm at 15 °C1.115-1.123
향미제EU Flavoring substances
ViscosityDynamic viscosity = 4.22 mPa s at 25 °C 2017
Color/FormOily liquidColorless to pale yellow liquid
용해도In water, 4.29X10+3 mg/L at 25 °CInsoluble in waterMiscible with ethanol, diethyl ethervery soluble in acetone, chloroformsoluble in benzene.Soluble in 5 volumes of 5% alcohol4.29 mg/mL at 25 °Cpoorly soluble in water, glycols, glycerolsoluble in organic solvents, oils
LogP(분배 계수)1.700 (est)

안전 및 규제

GHS 분류This chemical does not meet GHS hazard criteria for 57% (2268 of 3980) of all reports.WarningH302 (40.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3980 reports by companies from 23 notifications to the ECHA C&L Inventory.
규제 정보Chemical: Benzaldehyde, 4-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzaldehyde, 4-methoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-methoxy- 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: 30-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/136824-Anisaldehyde: Does not have an individual approval but may be used under an appropriate group standard
화재 가능성Combustible liquid
유해성 요약A mutagen and moderate skin irritantCauses somnolence in lethal-dose feeding studies of ratsCauses GI necrosis and fatty liver in high-dose feeding studies of mice[RTECS] In humans at 10% in petrolatum, there was no irritation after 48 hours closed-patch testing[HSDB] Safe when used as a flavoring agent in food[JECFA] An irritantMay cause damage to GI tract and liver[MSDSonline]
FDA 요건Synthetic flavoring substances and adjuvants may be safely used in food 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. (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. p-Anisaldehyde is included on this list.
TSCA 요건Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date: 9/30/91
Reporting date: 11/27/91.
Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Benzaldehyde, 4-methoxy- is included on this list. Effective date: 9/30/91
Sunset date: 6/30/98.
Hazard Classes and CategoriesAcute Tox. 4 (40.1%)Reproductive toxicity - Category 2
Skin, Eye, and Respiratory IrritationsA skin irritant
Hazardous Reactivities and IncompatibilitiesIncompatible materials: Strong bases, strong oxidizing agents, strong reducing agents.
소화 절차Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.
보관 조건Keep container tightly closed in a dry and well-ventilated place.
정리 방법ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed containers for disposal.
처리 방법SRP: 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 air, soil or watereffects on animal, aquatic and plant lifeand conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging: Dispose of as unused product.
Preventive MeasuresACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Environmental precautions: Do not let product enter drains.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: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
Personal Protective Equipment (PPE)Eye/face protection: 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: Impervious clothing. 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 respirator with multipurpose combination (US) or type ABEK (EN 14387) 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 작용It has been suggested that aromatic aldehydes may reduce cytochrome c. Therefore, interaction of the aromatic aldehydes, p-anisaldehyde, benzaldehyde, p-tolualdehyde, p-carboxybenzaldehyde, p-chlorobenzaldehyde and p-nitrobenzaldehyde, with rat liver mitochondria was examined in vitro. Although both pyruvate/malate- and succinate-mediated respiration, as well as that mediated by other citric acid cycle intermediates, were inhibited by the aromatic aldehydes (0.5 to 1.0 mM), cytochrome c oxidase was not inhibited by aromatic aldehydes (1.0 to 20 mM). There was a marked inhibition of succinic dehydrogenase and both ADP- and DNP-stimulated respiration by benzaldehyde (2 to 20 mM). Since both pyruvate/malate- and succinate-mediated respiration were inhibited by the aromatic aldehydes without inhibition of cytochrome c oxidase, several sites of inhibition, possibly both at the site of transport of substrates and the active enzymes, may exist. Benzaldehyde, 300 uM, inhibited pyruvate/malate-mediated state 3 respiration by 50% which suggests that no additional functional group or metabolism to another species is required for these inhibitory effects.
환경 거동TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 53(SRC), determined from a log Kow of 1.76(2) and a regression-derived equation(3), indicates that p-anisaldehyde is expected to high mobility in soil(SRC). Volatilization of p-anisaldehyde from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.4X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 3.29X10-2 mm Hg(4), and water solubility, 4.29X10+3 mg/L(5). p-Anisaldehyde has a vapor pressure of 3.29X10-2 mm Hg at 25 °C(4) and exists as a liquid under environmental conditionstherefore, p-anisaldehyde may volatilize from dry soil. A 99% of theoretical BOD using activated sludge in the Japanese MITI test(6) suggests that biodegradation is an important environmental fate process in soil(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 53(SRC), determined from a log Kow of 1.76(2) and a regression-derived equation(3), indicates that p-anisaldehyde is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon an estimated Henry's Law constant of 1.4X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 3.29X10-2 mm Hg(5), and water solubility, 4.29X10+3 mg/L(6). Using this Henry's Law constant and an estimation method(4), volatilization half-lives for a model river and model lake are 20 days and 230 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 6.7(SRC), from its log Kow(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). A 99% of theoretical BOD using activated sludge in the Japanese MITI test(7) suggests that biodegradation is an important environmental fate process in water(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), p-anisaldehyde, which has a vapor pressure of 3.29X10-2 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase p-anisaldehyde 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 15 hours(SRC), calculated from its rate constant of 2.5X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). p-Anisaldehyde absorbs UV light at wavelengths >290 nm(4) and, therefore, may be susceptible to direct photolysis by sunlight(SRC).
식품 조사 수치p-Anisaldehyde was detected at mean concentrations of 74.2, 47.4,.and 16.3 ug/kg, in honeydew honey extracts from holm-oak, oak, and forest honeys, respectively(1).
유해 작용Neurotoxin - Other CNS neurotoxin
독성 요약IDENTIFICATION AND USE: p-Anisaldehyde is oily liquid. It is used in perfumery and toilet soaps. It is also used in organic syntheses. p-Anisaldehyde is also an intermediate in many industrial processes. HUMAN STUDIES: When tested at 10% in petrolatum, it produced no irritation after a 48 hr closed-patch test on human subjects. A maximization test was carried out on 25 volunteers. The material was tested at a concentration of 10% in petrolatum and produced no sensitization reactions. p-Anisaldehyde was positive for sister chromatid exchange in human lymph oocytes but not Chinese Hamster Ovary (CHO) cells in vitro. ANIMAL STUDIES: In a combined oral repeated-dose/reproductive/developmental toxicity screening test in rats, decreased body weights, decreased platelets and hypertrophy of hepatocytes were noted at 100 mg/kg/day. In reproduction studies, it showed significantly reduced fertility index, number of pups/litter, delivery index and number of live pups at 500 mg/kg/day. It was not mutagenic in bacteria but it was mutagenic in mouse lymphoma cells in vitro.
Average Daily IntakeAnnual consumption is 5550.00 lb. Individual consumption is 0.004703 mg/kg/day.
Plant Concentrationsp-Anisaldehyde occurence in plants(1).[Table#4112]
Ongoing Test StatusEPA has released the Interactive Chemical Safety for Sustainability (iCSS) Dashboard. 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 assays/[USEPAICSS Dashboard ApplicationAvailable from, as of November 16, 2017: http://actor.epa.gov/dashboard/]The following link will take the user to the National Toxicology Program (NTP) Test Status of Agents Search page, which tabulates the results and current status of tests such as "Short-Term Toxicity Studies", "Long-term Carcinogenicity Studies", "Developmental Studies", "Genetic Toxicology Studies", etc., performed with this chemical. Testing status for p-anisaldehyde is available.[Available from, as of November 3, 2017: https://ntpsearch.niehs.nih.gov/?e=True&ContentType=Testing+Status]
Effluent ConcentrationsIn 1999, ortho-, meta-, and para-anisaldehyde, had a reported combined emission factor of 0.38 mg/L for light duty passenger vehicles, emissions were measured in inside the Caldecott tunnel on Highway 24 near San Francisco Bay, California(1)a study conducted in July and August 2006, measuring emissions from inside the Caldecott tunnel omitted isomers of anisaldehyde due to analytical method limitations(2). Anisaldehyde (as the combined isomers ortho-, meta-, and para-) was detected in light- and heavy-duty vehicle exhaust at the Pennsylvania Tuscarora Mountain Tunnel inlet at 0.0058 ug/m cu and outlet at 0.014 ug/m cu with a calculated emission factor of 0.017 mg/km(3).
Soil Adsorption/MobilityThe Koc of p-anisaldehyde is estimated as 53(SRC), using a log Kow of 1.76(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that p-anisaldehyde is expected to have high mobility in soil.
Natural Pollution Sourcesp-Anisaldehyde is a metabolic product of odoriferous fungus Lentinus Lepidusof wood rotting fungus Polyporus benzoinusof Daldaldea juniperina(1). p-Anisaldehyde occurs in many essential oils, often together with anethole(2). The compound is reportedly found in essential oils and extracts of vanilla, acacia farnesiana, magnolia salicifolia maxim, eric arborea, pirus communis, and boswellia serrataalso in anise, fennel and star anise (especially when aged due to oxidation of anethol), cranberry, black current, cinnamon and basil(3).
Atmospheric ConcentrationsURBAN/SUBURBAN: p-Anisaldehyde was detected in ambient air samples collected from Roseville, California, in summer 2006 and winter 2006/2007, at average concentrations of 6.9-7.4 ng/m cu and 1.2-2.1 ng/m cu, respectively(1).