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기본 정보
- CAS
16491-24-0- 표준 SMILES
CC=CC=CCOC(=O)C(C)C- InChIKey
CVYBRMSQMLJGOI-UHFFFAOYSA-N- 분자식
- C10H16O2
- 평균 분자량
- 168.23 g/mol
- 단동위원소 질량
- 168.11502975
이름 및 식별자
- 우선 이름
- Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
- IUPAC
- hexa-2,4-dienyl 2-methylpropanoate
이름 및 동의어
Hexa-2,4-dienyl isobutyrateSorbyl isobutyrate3,5-Hexadienyl isobutyrate16491-24-02,4-Hexadienyl 2-methylpropanoate2-Methylpropanoic acid 2,4-hexadienyl esterEINECS 240-551-6Isobutyric acid, 2,4-hexadienyl esterNSC 195147DTXSID4047414AI3-32966Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
이름 더 보기
DTXCID2027414Isobutyric acid, 2,4-hexadienyl ester (8CI)RefChem:176338Propanoic acid, 2-methyl-, 2,4-hexadienyl esterhexa-2,4-dienyl 2-methylpropanoate2,4-HEXADIENYLISOBUTYRATEhexa-2,4-dien-1-yl 2-methylpropanoateSCHEMBL872997
데이터베이스 식별자
- CAS
16491-24-0- PubChem CID
- 86015
- DTXSID
DTXSID4047414- ChEMBL
CHEMBL3187600- EC Number
- 240-551-6
물성
구조 계산 물성보충 중
- XLogP
- 2.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 178
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (2,4-Hexadienyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.902-0.906
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point80 °C (15 mm Hg)
Refractive Index1.464-1.470
Physical DescriptionLight yellow liquid; Sweet, pineapple aroma with cinnamon undertones
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 70.1% (89 of 127) of all reports.
Warning
H400 (29.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 2,4-hexadienyl ester
Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Environment tier I assessment
Hazard Classes and CategoriesAquatic Acute 1 (29.9%)
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester: ACTIVE
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