기본 정보
- 표준 SMILES
CCCCCCCCCCCCCCCCCC(=O)OC- InChIKey
HPEUJPJOZXNMSJ-UHFFFAOYSA-N- 분자식
- C19H38O2
- 평균 분자량
- 298.5 g/mol
- 단동위원소 질량
- 298.28718046
개요
Methyl stearate appears as white crystals or chunky solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Methyl Stearate
- IUPAC
- methyl octadecanoate
- 현지명
- 메틸 스테아레이트
- 영어명
- Methyl stearate
- 분자식
- C19H38O2
- 분자량
- 298.5
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
112-61-8- PubChem CID
- 8201
- DTXSID
DTXSID2047640- ChEBI
CHEBI:69188- UNII
- 8D4NXF3ZH7
- EC Number
- 203-990-4
- Nikkaji
- J1.997F
물성
구조 계산 물성
- XLogP
- 9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 214
실험 및 물리화학적 성질
LogP
log Kow= 8.35
8.35
Density
0.8498 at 104 °F (NTP, 1992) - Less dense than water; will float
0.8498 @ 40 °C/4 °C
Color/Form
White crystals
Semisolid
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
Insol in water; sol in alcohol or ether.
Very sol in ether and chloroform
Flash Point
307 °F (NTP, 1992)
307 °F (153 °C)
Boiling Point
828 to 829 °F at 747 mmHg (NTP, 1992)
443 °C
Boiling point: 215 °C @ 15 mm Hg
181.00 to 182.00 °C. @ 4.00 mm Hg
물리화학적 성질
- 녹는점
- 37 · 37-41 °C(lit.)
- 끓는 점
- 215 °C · 215 °C
- 밀도
- 0 · 0,84 g/cm3
- 굴절률
- 1.4241 · 1.4241 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- -20 °C · -20°C
- 용해도
- Chloroform (Sparingly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- 물리적 상태
- 풀 같은
- 색상
- 황백색에서 크림색 또는 연한 노란색
- 냄새
- 100 %에서 · 100.00%에서. 기름진 왁스 같은
- 냄새 유형
- 밀랍같은
- 생물학적 소스
- synthetic
- 수용성
- 클로로포름에 용해됩니다. 물에 불용성.
- Merck
- 14 · 14,8804
- BRN
- 1786213 · 1786213
- Henry's Law Constant
- 1.7 · 1.7×10-3 mol/(m3Pa) at 25℃, Krop and Velzen (1997)
- 화장품 원료 기능
- 피부 컨디셔닝피부 컨디셔닝 - 보습제
- InChI
- 1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
- InChIKey
- HPEUJPJOZXNMSJ-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCC(=O)OC
- LogP
- 8.35 · 8.350
- EPA
- Methyl stearate (112-61-8)
화학적 성질
off-white to cream or light yellow paste
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 99.5% (186 of 187) of all reports.
Not Classified
Aggregated GHS information provided per 187 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Octadecanoic acid, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octadecanoic acid, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octadecanoic acid, methyl ester 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: 04-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21230
Methyl stearate: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
METHYL STEARATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
NFPA Hazard Classification
0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.
1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.
0 - Materials that in themselves are normally stable, even under fire conditions.
Hazardous Reactivities and Incompatibilities
... Can react with oxidizing materials.
Incompatible with nitrates. /Esters/
안전 및 보호
First Aid
EYES: 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.
Fire Fighting Procedures
TO FIGHT FIRE, USE CARBON DIOXIDE, DRY CHEMICAL.
WATER OR FOAM MAY CAUSE FROTHING.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a 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.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Threshold Limit Values (TLV)
8 hr Time Weighted Avg (TWA): 10 mg/cu m. /Stearates; does not include stearates of toxic metals/
Excursion Limit Recommendation: Excursions in worker exposure levels may exceed 3 times the TLV-TWA for no more than a total of 30 minutes during a work day, and under no circumstances should they exceed 5 times the TLV-TWA, provided that the TLV-TWA is not exceeded. /Stearates; does not include stearates of toxic metals/
A4; Not classifiable as a human carcinogen. /Stearates; does not include stearates of toxic metals/
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)
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 62,000(SRC), determined from a structure estimation method(2), indicates that methyl stearate is expected to be immobile in soil(SRC). Volatilization of methyl stearate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.016 atm-cu m/mole(SRC), using a fragment constant estimation method(3). However, adsorption to soil is expected to attenuate volatilization(SRC). Methyl stearate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.36X10-5 mm Hg(4). Methyl stearate is expected to rapidly biodegrade in aerobic soils as suggested by biodegradation in an aqueous biodegradation screening test(5).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 62,000(SRC), determined from a structure estimation method(2), indicates that methyl stearate is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.016 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Volatilization half-lives for a model river and model lake are 5 and 164 hours, respectively(SRC), using an estimation method(3). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The volatilization half-life from a model pond is estimated to be about 61 hours ignoring adsorption; when considering maximum adsorption the volatilization half-life increases to 17 months(5). According to a classification scheme(5), a /an estimated BCF of W29(SRC), from a log Kow of 8.35(10) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low. Methyl stearate is expected to rapidly biodegrade in aerobic waters based on screening study results(8). An estimated base-catalyzed second-order hydrolysis rate constant of 0.030 L/mole-sec(9,SRC) corresponds to half-lives of 7.3 years and 266 days at pH values of 7 and 8, respectively(9).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methyl stearate, which has a vapor pressure of 1.36X10-5 mm Hg at 25 °C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase methyl stearate 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 18 hours(SRC) from its estimated rate constant of 2.1X10-11 cu cm/molecule-sec at 25 °C(3). Particulate-phase methyl stearate may be removed from the air by wet and dry deposition(SRC).
Food Survey Values
Methyl stearate was identified in raw beef samples, concn not provided(1). It was detected as a flavoring constituent of cassava, gari, and farine(2). Methyl stearate was identified as a volatile flavor componenent of clove essential oil(3).
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl stearate can be estimated to be about 62,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl stearate is expected to be immobile in soil.
Environmental Biodegradation
AEROBIC: Methyl stearate was found to partially biodegrade within 24 hours when inoculated with a mixed activated sludge in a Warburg respirator(1). A close structural analog to methyl stearate, ethyl stearate, was listed as biodegradable in the Japanese MITI test(2).
Environmental Bioconcentration
An estimated BCF of 29 was calculated for methyl stearate(SRC) using a log Kow of 8.35(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.
Volatilization from Water/Soil
The Henry's Law constant for methyl stearate is estimated as 0.016 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl stearate is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 164 hours(SRC). The volatilization half-life from a model pond 2 m deep is estimated to be about 61 hours ignoring adsorption; when considering maximum adsorption the volatilization half-life increases to 17 months(3). Methyl stearate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur although adsorption may attenuate this process(SRC). Methyl stearate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.36X10-5 mm Hg(4).
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- WI4460000
- HS 번호
- 2915 70 50
- risk_code
- 40
- safety_code
- 22-24/25
- 기존화학 물질
- KE-26392
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 112-61-8(Hazardous Substances Data)
화학 및 산업
약리 정보
용도 및 제조
Uses
Found in raw beef and as flavoring component of cassava, gari, farine, and clove; Used to make stearic acid detergents, emulsifiers, wetting agents, stabilizers, resins, and plasticizers; Also used as a lubricant in textile and molding trades and in lipstick, nail varnishes, and ointments; [HSDB]
Molding and Core Making [Category: Foundry]
Intermediate for stearic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers.
LUBRICATING OIL COMPONENT; LUBRICANT IN TEXTILE & MOLDING TRADE; COMPONENT IN LIPSTICK, NAIL VARNISHES, & OINTMENTS; CHEMICAL INTERMEDIATE FOR DETERGENTS & EMULSIFIERS
U.S. Production
2023: 1,000,000 - <2,500,000 lb
(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS
Methods of Manufacturing
Method of purification: vacuum fraction distillation.
Esterification of stearic acid with methanol or stearin with methanol.
Use Classification
Fragrance Ingredients
Cosmetics -> Emollient; Skin conditioning
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Octadecanoic acid, methyl ester: ACTIVE
응용 분야
용도Methyl Stearate is used as a nonionic surfactant in various experiments in helping solubilize a variety of chemical species by dissociating aggregates and unfolding proteins.
일반 설명White crystals or chunky solid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A natural product found in Neolitsea daibuensis.
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