기본 정보
- CAS
54846-63-8- 표준 SMILES
CC(C)CCOC(=O)c1ccccc1- InChIKey
MLLAPOCBLWUFAP-UHFFFAOYSA-N- 분자식
- C12H16O2
- 평균 분자량
- 192.25 g/mol
- 단동위원소 질량
- 192.11502975
개요
3-Methylbutyl benzoate is a benzoate ester.
이름 및 식별자
- 우선 이름
- Isoamyl benzoate
- IUPAC
- 3-methylbutyl benzoate
- 현지명
- 벤조산이소아밀에스테르
- 영어명
- Isoamyl benzoate
- 분자식
- C12H16O2
- 분자량
- 192.25
이름 및 동의어
Isoamyl benzoateIsopentyl benzoate94-46-23-Methylbutyl benzoate1-Butanol, 3-methyl-, benzoateIsopentyl alcohol, benzoate1-(3-Methyl)butyl benzoate3-Methyl-1-butyl benzoateBENZOIC ACID, ISOPENTYL ESTERBenzoic acid, 1-(3-methyl)butyl esterFEMA No. 2058Isoamyl benzoate (natural)
이름 더 보기
벤조산이소아밀에스테르아이소펜틸벤조에이트아이소펜틸 벤조에이트이소아밀벤조에이트FEMA 2058AMYL BENZOATEAMYLBENZOATso-Amyl benzoateIsopentylbenzoatAMYL (ISO) BENZOATEIsoamyl Benzoate >3-methylbutylbenzoate
NSC 92841-Butanol, 3-methyl-, 1-benzoateDTXSID8047185EINECS 202-334-4BRN 19464470AY72CK43KAI3-01966NSC-9284
데이터베이스 식별자
- CAS
54846-63-8、94-46-2- PubChem CID
- 7193
- DTXSID
DTXSID8047185
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 169
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl benzoate) -> IFRA transparency List
LogP
4.15
4.1
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.984-0.992
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
261.00 to 262.00 °C. @ 760.00 mm Hg
261 °C
Refractive Index1.491-1.497
Physical Descriptioncolourless oily liquid with a mild, sweet, fruity-like odour
물리화학적 성질
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 85.7% (84 of 98) of all reports.
H411 (11.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Isopentyl benzoate (EC: 202-334-4)
1-Butanol, 3-methyl-, benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, benzoate: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (11.2%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3078000
- 독성
- The acute oral LD50 value was reported as 6.33 g/kg in the rat . The acute dermal LD50 for sample no. 71-24 was reported to be > 5 g/kg in the rabbit
- HS 번호
- 2916.31.5000
- 기존화학 물질
- KE-21574
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Household ProductsInformation on 1 consumer products that contain Isoamylbenzoate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Butanol, 3-methyl-, 1-benzoate: ACTIVE
응용 분야
개요Isoamyl benzoate has a fruity, slightly pungent odor. May be prepared by transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzoyl chloride and isoamyl acetate.
출처Reported found in vinegar, cocoa, sweet cherry, papaya, beer, quince, litchi, cherimoya, sea buckthorn (Hippophae rhamnoides L.) and jackfruit (Artocarpus heterophyllus Larn.)
용도Isoamyl benzoate is a common ester used in the fragrance and flavor industry. It has pleasant fruity and floral aromas, making it popular in a variety of fragrances.
제조 방법
By transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzyl chloride and isoamyl acetate.
상·하류 제품 정보
상류 원료
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