기본 정보
- CAS
2445-77-4- 표준 SMILES
CCC(C)COC(=O)CC(C)C- InChIKey
CYGPPWVXOWCHJB-UHFFFAOYSA-N- 분자식
- C10H20O2
- 평균 분자량
- 172.26 g/mol
- 단동위원소 질량
- 172.14632988
개요
2-Methylbutyl 3-methylbutanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- 2-Methylbutyl isovalerate
- IUPAC
- 2-methylbutyl 3-methylbutanoate
- 현지명
- 2-메틸부틸이소발레레이트
- 영어명
- 2-Methylbutyl isovalerate
- 분자식
- C10H20O2
- 분자량
- 172.26
이름 및 동의어
2-Methylbutyl isovalerate2-Methylbutyl 3-methylbutanoate2445-77-42-Methylbutyl isopentanoateIsovaleric acid, 2-methylbutyl esterButanoic acid, 3-methyl-, 2-methylbutyl ester2-Methylbutyl isovalerianateFEMA No. 3506DTXSID40414407G5TZ5034WDTXCID2021440RefChem:88278
이름 더 보기
2-메틸부틸이소발레레이트METHYL-2-BUTYL-ISO-VALERATE2-METHYLBUTYL-3-METHYLBUTYRATE2-METHYLBUTYL ISOVALERATE NATURAL2-METHYLBUTYL ISOVALERATE 98+% FCC3-methyl-butanoicaci2-methylbutylester
219-496-7MFCD002095372-methylbutylisovalerate2,4-dihydroxycinnamicacidFEMA 35063-Methylbutanoic acid, 2-methylbutyl esterstarbld0009588Fema3506
데이터베이스 식별자
- CAS
2445-77-4- PubChem CID
- 62445
- DTXSID
DTXSID4041440- ChEMBL
CHEMBL3182254- ChEBI
CHEBI:179538
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 130
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (2-Methylbutyl 3-methylbutanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.852-0.857
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
191.00 to 195.00 °C. @ 760.00 mm Hg
113-115 °C
Refractive Index1.394
Physical Descriptioncolourless liquid
물리화학적 성질
- 녹는점
- -68.47 °C · -68.47°C (estimate)
- 끓는 점
- 191 · 191-195 °C(lit.)
- 밀도
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (136 of 136) of all reports.
Not Classified
Aggregated GHS information provided per 136 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 2-methylbutyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 3-methyl-, 2-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 2-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-methyl-, 2-methylbutyl ester: ACTIVE
응용 분야
개요2-Methylbutyl isovalerate has a herbaceous, fruity, somewhat earthy fragrance with a sweet, herbaceous, fruity flavor. May be prepared by direct esterification of 2-methylbutanol with isovaleric acid.
출처Reported found in tomato, peppermint and oil, Scotch spearmint oils, cheddar cheese, hop oil, sherry, quince, jackfruit and whiskey.
용도Food additive.
제조 방법
By direct esterification of 2-methylbutanol with isovaleric acid.
공급사59 곳
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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