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메틸 스테아레이트

Methyl Stearate

HCID 8201
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
112-61-8
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

METHYL STEARATE112-61-8Methyl octadecanoateStearic acid methyl esterStearic acid, methyl esterKemester 9718Methyl n-octadecanoateMetholene 2218Kemester 9018Emery 2218n-Octadecanoic acid methyl esterNSC 9418
이름 더 보기
메틸스테아레이트메틸스테아레이트메틸옥타데카노에이트OCTADECANOIC ACID METHYL ESTERMethyl stearate CRSMETHYL N-OCTANDECANOATEemery2218kemester9018kemester9718Methylstearat
EINECS 203-990-4HSDB 2901UNII-8D4NXF3ZH78D4NXF3ZH7BRN 1786213DTXSID2047640AI3-07960NSC-9418

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 물성보충 중

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

Chemical ClassesOther Classes -> Stearates
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
CosmeticsEmollient; Skin conditioning
FragrancesFragrance Ingredient (Methyl octadecanoate) -> IFRA transparency List
LogP · 2건

log Kow= 8.35

8.35

Density · 2건

0.8498 at 104 °F (NTP, 1992) - Less dense than water; will float

0.8498 @ 40 °C/4 °C

Flavoring AgentsEU Flavoring substances
Color/Form · 2건

White crystals

Semisolid

Solubility · 3건

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 · 2건

307 °F (NTP, 1992)

307 °F (153 °C)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 3건

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 · 5건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Other Safety InformationIMAP assessments - Octadecanoic acid, methyl ester: Human health tier I assessment
Fire HazardsThis chemical is combustible. (NTP, 1992)
Fire PotentialCOMBUSTIBLE WHEN EXPOSED TO HEAT OR FLAME ...
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)
Hazards SummaryAn irritant; [MSDSonline] See STEARATES.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Uses · 4건

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 · 3건

2023: 1,000,000 - <2,500,000 lb

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
Methods of Manufacturing · 2건

Method of purification: vacuum fraction distillation.

Esterification of stearic acid with methanol or stearin with methanol.

Formulations/PreparationsGrades: Distilled; Pressed; Technical; Pure (99.8+%). Most technical methyl stearate is 55% stearate and 45% methyl palmitate.
Use Classification · 2건

Fragrance Ingredients

Cosmetics -> Emollient; Skin conditioning

General Manufacturing Information · 2건

관련 반응

21건
반응 기록 만들기
HRID 98920 반응식
HRID 98920반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 144775 반응식
HRID 144775반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 146065 반응식
HRID 146065반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 394431 반응식
HRID 394431반응물로uspto-grants-2003_08
HRID 622821 반응식
HRID 622821반응물로uspto-grants-1988_09
HRID 651365 반응식
HRID 651365반응물로uspto-grants-2001_08
HRID 654276 반응식
HRID 654276반응물로uspto-grants-1992_07
HRID 654413 반응식
HRID 654413반응물로uspto-grants-1992_07
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화합물 노트

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Boiling Point · 4건

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

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.

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

Reactivity Profile · 1건

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.

Air and Water ReactionsInsoluble in water.
NFPA Hazard Classification · 3건

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.

Hazard Classes and CategoriesNot Classified
Hazardous Reactivities and Incompatibilities · 2건

... Can react with oxidizing materials.

Incompatible with nitrates. /Esters/

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 2건

TO FIGHT FIRE, USE CARBON DIOXIDE, DRY CHEMICAL.

WATER OR FOAM MAY CAUSE FROTHING.

Nonfire Spill Response · 1건

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 · 1건

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) · 3건

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) · 1건

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

Body BurdenMethyl stearate was detected in thrombogenic coronary plaque in 2 of 2 human aorta samples at 3 and 20 ppb(1).
Environmental Fate · 3건

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 · 1건

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 · 1건

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.

Natural Pollution SourcesMethyl stearate is a component of raw beef(1) and a flavoring constituent of cassava, gari, farine, and clove(2,3).
Atmospheric ConcentrationsURBAN/SUBURBAN: Methyl stearate was qualitatively detected in ambient air particulate samples collected in Upland CA, Lake Charles, LA, Elizabeth, NJ, and Houston, TX, in 1978(1).
Artificial Pollution SourcesMethyl stearate's production and use as an synthetic intermediate(1) may result in its release to the environment through various waste streams(SRC).
Environmental Biodegradation · 1건

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).

Sediment/Soil ConcentrationsSOIL: Methyl stearate was qualitatively detected in soil samples from Southern Alberta, Canada, in strata associated with the Mazama volcano eruption which occurred approximately 7000 years ago(1).
Environmental Bioconcentration · 1건

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 · 1건

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).

Evidence for CarcinogenicityA4; Not classifiable as a human carcinogen. /Stearates; does not include stearates of toxic metals/

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)

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

스테아르산메틸알콜올레산트라이에틸실레인오레인산스테아린산 나트륨

하류 제품

Methyl 2(E)-Octadecenoate스테아로일벤조일메탄

추가 설명

정의ChEBI: A natural product found in Neolitsea daibuensis.