기본 정보
- CAS
2308-18-1- 표준 SMILES
CC(=O)CC(=O)OCCC(C)C- InChIKey
XHRGPLDMNNGHCX-UHFFFAOYSA-N- 분자식
- C9H16O3
- 평균 분자량
- 172.22 g/mol
- 단동위원소 질량
- 172.10994437
개요
3-Methylbutyl 3-oxobutanoate is an oxo carboxylic acid.
이름 및 식별자
- 우선 이름
- Isoamyl acetoacetate
- IUPAC
- 3-methylbutyl 3-oxobutanoate
- 현지명
- 아이소펜틸 아세토아세테이트
- 영어명
- Acetoacetic acid isoamyl ester
- 분자식
- C9H16O3
- 분자량
- 172.22
이름 및 동의어
Isoamyl acetoacetateAcetoacetic acid isoamyl ester3-Methylbutyl 3-oxobutanoateIsopentyl 3-oxobutanoateIsopentyl acetoacetateIsoamyl acetylacetateIsoamyl beta-ketobutyrateButanoic acid, 3-oxo-, 3-methylbutyl ester3-Methylbutyl acetoacetateIsopentyl beta-ketobutyrateAcetoacetic acid, isopentyl esterFEMA No. 3551
이름 더 보기
아세토아세트산이소아밀에스테르아이소펜틸아세토아세테이트아이소펜틸 아세토아세테이트Isoamyl Acetoacetate >Isopentyl 3-oxobutanoate3-ketobutyric acid isoamyl esterAcetoacetic acid isopentyl ester3-oxo-butanoicaci3-methylbutylester
3-Methylbutyl beta-ketobutyrateUNII-4QVH533ZIY4QVH533ZIYEINECS 218-991-5Isoamyl .beta.-ketobutyrateIsopentyl .beta.-ketobutyrateDTXSID80177648ISOAMYL ACETOACETATE [FHFI]
데이터베이스 식별자
- CAS
2308-18-1- PubChem CID
- 61296
- DTXSID
DTXSID80177648
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 161
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.954 (10 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point
89.00 to 91.00 °C. @ 6.00 mm Hg
222-224 °C
Refractive Index1.426-1.433
Physical Descriptioncolourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour
물리화학적 성질
- 끓는 점
- 218 °C · 218°C
- 밀도
- 0 · 0,97 g/cm3
- 굴절률
- 20 · n20/D 1.429(lit.)
- FEMA
- 3551 · 3551 | ISOAMYL ACETOACETATE
- 인화점
- 101 °C · 101°C
- 저장 조건
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 3-methylbutyl ester
Butanoic acid, 3-oxo-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-oxo-, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- HS 번호
- 2915.39.9000
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
화학 및 산업
용도 및 제조
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
응용 분야
개요Isoamyl acetoacetate has an ethereal, sweet, winey odor and a green-apple flavor. May be prepared by transesterification of ethyl acetylacetate with isoamyl alcohol in the presence of sodium.
용도ACETOACETIC ACID ISOAMYL ESTER is a synthetic flavoring agent that is a stable, colorless liquid of light green leaf-fruity odor. It should be stored in glass or tin containers. It is used in currant and berry flavors for applications in beverages, candy, and ice cream at 5–15 ppm. Finds some use in flavor compositions, mainly in apple and fruity flavor types. Concentration up to 25 ppm in the finished product (mostly candy).
제조 방법
By transesterification of ethyl acetylacetate with isoamyl alcohol in the presence of sodium.
상·하류 제품 정보
상류 원료
공급사41 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司
관련 반응
3건
화합물 노트
불러오는 중…