기본 정보
- CAS
13678-60-9- 표준 SMILES
CC(C)CC(=O)OCc1ccco1- InChIKey
FKGUIBCHHSHJNQ-UHFFFAOYSA-N- 분자식
- C10H14O3
- 평균 분자량
- 182.22 g/mol
- 단동위원소 질량
- 182.0942943
개요
Furfuryl isovalerate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Furfuryl isovalerate
- IUPAC
- furan-2-ylmethyl 3-methylbutanoate
- 영어명
- FEMA 3283
- 분자식
- C10H14O3
- 분자량
- 182.22
이름 및 동의어
Furfuryl isovaleratefuran-2-ylmethyl 3-methylbutanoateFurfuryl 3-methylbutanoateIsovaleric acid, furfuryl ester2-Furanylmethyl isovalerateButanoic acid, 3-methyl-, 2-furanylmethyl esterFEMA No. 32832-Furanylmethyl 3-methylbutanoate3-Methylbutyric acid, 2-furanylmethyl esterUNII-V7HH8621P6V7HH8621P6EINECS 237-171-8
이름 더 보기
FURFURYL METHYL-2-BUTENOATEFURFURYL 3-METHYLBUTANOATE 98+%furan-2-ylmethyl3-methylbutanoateFurfuryl 3-methylbutanoate >=98%, FG
Butanoic acid, 3-methyl-, 2-furanmethyl esterDTXSID4065579FEMA 3283FURFURYL ISOVALERATE [FHFI]Furfuryl isovaleric acidRefChem:141802DTXCID2034380237-171-8
데이터베이스 식별자
- CAS
13678-60-9- PubChem CID
- 61658
- DTXSID
DTXSID4065579- ChEBI
CHEBI:179566- UNII
- V7HH8621P6
- EC Number
- 237-171-8
- Nikkaji
- J183.054F
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 39.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 166
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.014-1.023
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
97.00 to 98.00 °C. @ 11.00 mm Hg
97-98 °C (11 mm Hg)
Refractive Index1.456-1.464
물리화학적 성질
- 끓는 점
- 97 · 97-98 °C/11 mmHg (lit.)
- 밀도
- 1.018 g/mL · 1.018 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.456(lit.)
- FEMA
- 3283 · 3283 | FURFURYL 3-METHYLBUTANOATE
- 인화점
- 96 °C · 96 °C
- 저장 조건
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 2-furanylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, 2-furanylmethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-methyl-, 2-furanylmethyl ester: ACTIVE
응용 분야
개요Synthesis: By esterification of furfuryl alcohol with isovaleric chloride.
출처Reported found as a constituent in coffee aroma
제조 방법
By esterifcation of furfuryl alcohol with isovaleric chloride.
공급사7 곳
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安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
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