기본 정보
- CAS
3682-42-6- 표준 SMILES
CCC(C)C(=O)C(=O)OC- InChIKey
ZPSBJVARKCHQDF-UHFFFAOYSA-N- 분자식
- C7H12O3
- 평균 분자량
- 144.17 g/mol
- 단동위원소 질량
- 144.07864424
개요
Methyl (R)-3-methyl-2-oxopentanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Methyl 2-oxo-3-methylpentanoate
- IUPAC
- methyl 3-methyl-2-oxopentanoate
- 현지명
- 펜타노산,3-메틸-2-옥소-,메틸에스테르
- 영어명
- Pentanoic acid, 3-methyl-2-oxo-, methyl ester
- 분자식
- C7H12O3
- 분자량
- 144.17
이름 및 동의어
Methyl 3-methyl-2-oxopentanoate3682-42-6Pentanoic acid, 3-methyl-2-oxo-, methyl esterMethyl 3-methyl-2-oxovalerateMethyl 2-oxo-3-methylpentanoateMethyl 2-keto-3-methylvalerateFEMA No. 3713Valeric acid, 3-methyl-2-oxo-, methyl ester9909D8DVH1DTXSID10863244METHYL 2-OXO-3-METHYLPENTANOATE [FHFI]RefChem:814585
이름 더 보기
펜타노산,3-메틸-2-옥소-,메틸에스테르METHYL2-OXO-3-METHYLPENTANOATE
Methyl 2oxo3methylvalerateMethyl 3methyl2oxovalerateMethyl 2keto3methylvalerateMethyl 3methyl2oxopentanoateDTXCID60811896Valeric acid, 3methyl2oxo, methyl esterPentanoic acid, 3methyl2oxo, methyl ester609-297-7
데이터베이스 식별자
- CAS
3682-42-6- PubChem CID
- 545106
- DTXSID
DTXSID10863244- ChEBI
CHEBI:168918- UNII
- 9909D8DVH1
- EC Number
- 609-297-7
- Nikkaji
- J109.245F
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 140
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.988-0.995
Flavoring AgentsEU Flavoring substances
Solubility
slightly
slightly soluble in water; soluble in fat
(in ethanol)
Boiling Point
197.00 °C. @ 760.00 mm Hg
197 °C
Refractive Index1.416-1.426
Physical Descriptionliquid
물리화학적 성질
- 끓는 점
- 50 · 50-60 °C(Press: 6 Torr)
- 밀도
- 0.993 · 0.993±0.06 g/cm3(Predicted)
- FEMA
- 3713 · 3713 | METHYL 2-OXO-3-METHYLPENTANOATE
- JECFA Number
- 591 · 591
- LogP
- 0.93 · 0.93
- EPA
- 3 · Pentanoic acid, 3-methyl-2-oxo-, methyl ester (3682-42-6)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Pentanoic acid, 3-methyl-2-oxo-, methyl ester
Pentanoic acid, 3-methyl-2-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, 3-methyl-2-oxo-, methyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA]
Hazard Classes and CategoriesNot Classified
안전 데이터
- tsca
- TSCA listed
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPentanoic acid, 3-methyl-2-oxo-, methyl ester: ACTIVE
공급사2 곳
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
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