기본 정보
- CAS
55066-56-3- 표준 SMILES
Cc1ccc(OC(=O)CC(C)C)cc1- InChIKey
MVDPTWHTUYDLTL-UHFFFAOYSA-N- 분자식
- C12H16O2
- 평균 분자량
- 192.25 g/mol
- 단동위원소 질량
- 192.11502975
개요
4-Methylphenyl 3-methylbutanoate is a member of phenols and a benzoate ester.
이름 및 식별자
- 우선 이름
- p-Cresyl isovalerate
- IUPAC
- (4-methylphenyl) 3-methylbutanoate
- 현지명
- 이소발레릭산P-톨릴에스테르
- 영어명
- ISOVALERIC ACID P-TOLYL ESTER
- 분자식
- C12H16O2
- 분자량
- 192.25
이름 및 동의어
55066-56-3p-Cresyl isovaleratep-Tolyl isovalerate4-Methylphenyl 3-methylbutanoateCresyl isovalerate, p-p-tolyl 3-methylbutyrateTolyl isovalerate, P-FEMA No. 3387C8JG0XTQ0ZMethylphenyl 3-methylbutyrate, p-Butanoic acid, 3-methyl-, 4-methylphenyl esterTolyl 3-methylbutyrate, p-
이름 더 보기
이소발레릭산P-톨릴에스테르FEMA 3387Para-cresylp-TolylisovaleratP-CRESOL ISOVALERATEP CRESYL ISOVALERATEp-TolylIsovalerate>Para-cresyl isovaleratep-Tolyl 3-methylbutanoate
Cresyl 3-methylbutanoate, p-NSC 32511DTXSID6047159AI3-24274p-Cresyl 3-methylbutanoateEINECS 259-465-5NSC-32511DTXCID4027159
데이터베이스 식별자
- CAS
55066-56-3- PubChem CID
- 62092
- DTXSID
DTXSID6047159- ChEMBL
CHEMBL3183410
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 179
실험 및 물리화학적 성질
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (p-Tolyl 3-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.977-0.987
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point103 °C (2 mm Hg)
Refractive Index1.485-1489
Physical DescriptionColourless liquid, tobacco-like, animal, sweet herbaceous odour
물리화학적 성질
- 끓는 점
- 125 °C · 125 °C / 10mmHg
- 밀도
- 0.98 · 0.98
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 59.3% (54 of 91) of all reports.
Warning
H302 (39.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 4-methylphenyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (39.6%)
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- HS 번호
- 2916399090
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 36/37
- Hazard Classifications
- Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-methyl-, 4-methylphenyl ester: ACTIVE
응용 분야
출처Naturally occurring in passion fruit, raspberry, rum, whiskey, coffee, tea and soybean.
용도P-Cresyl isovalerate is useful as a modifier for Civet, Skatole, Phenylacetic acid, etc. in Civet bases and other animal types bases.
상·하류 제품 정보
상류 원료
공급사49 곳
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Sichuan Biosynce Pharmatech Co., Ltd.
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