기본 정보
- CAS
32665-23-9- 표준 SMILES
CC(C)CC(=O)OC(C)C- InChIKey
ZOIRKXLFEHOVER-UHFFFAOYSA-N- 분자식
- C8H16O2
- 평균 분자량
- 144.21 g/mol
- 단동위원소 질량
- 144.11502975
개요
Isopropyl 3-methylbutanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Isopropyl isovalerate
- IUPAC
- propan-2-yl 3-methylbutanoate
- 영어명
- FEMA 2961
- 분자식
- C8H16O2
- 분자량
- 144.21
이름 및 동의어
Isopropyl isovalerateIsopropyl 3-methylbutanoateIsopropyl isopentanoateIsopropyl isovalianateiso-Propyl iso-valerate1-Methylethyl 3-methylbutanoateIsopropyl 3-methylbutyrateButanoic acid, 3-methyl-, 1-methylethyl esterFEMA No. 2961Isovaleric acid, isopropyl esterUNII-7EVG31L4J87EVG31L4J8
이름 더 보기
Isovaleric acid isopropyl esterPropane,2-isocyanoFEMA 2961 USP/EP/BP3-methyl-butyricacidisopropylester3-methyl-butanoicaci1-methylethylester
EINECS 251-145-3AI3-33617DTXSID6067707FEMA 2961ISOPROPYL ISOVALERATE [FHFI]RefChem:149824Isopropyl 3-methylbutanoic acidDTXCID9038553
데이터베이스 식별자
- CAS
32665-23-9- PubChem CID
- 61914
- DTXSID
DTXSID6067707- ChEBI
CHEBI:179939- UNII
- 7EVG31L4J8
- EC Number
- 251-145-3
- Nikkaji
- J135.627E
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 106
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.848-0.853 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in most organic solvents
(in ethanol)
Boiling Point
142.00 °C. @ 760.00 mm Hg
68-70 °C ( 55 mm Hg)
Refractive Index1.394-1.399
Physical Descriptioncolourless to pale yellow liquid
물리화학적 성질
- 녹는점
- -63.35 °C · -63.35°C (estimate)
- 끓는 점
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 116 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 1-methylethyl ester
Butanoic acid, 3-methyl-, 1-methylethyl 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.
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 1-methylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
안전 데이터
- tsca
- TSCA listed
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-, 1-methylethyl ester: INACTIVE
응용 분야
개요Isopropyl isovalerate has an ether-like odor similar to the rc-propyl ester and a sweet, apple-like taste. May be prepared from isobutene and isopropyl alcohol in the presence of CO and HF under pressure.
용도Isopropyl 3-methylbutanoate is rarely used in perfumes. Traces may be used as part of topnote compositions for floral bases. It finds some use in imitation Pineapple, and as refreshing note in Nut flavors, where most of the active ingredients have rather heavy aroma. It brings a pleasant lift to such flavor types, and its fruity contribution may be kept at a minimum by proper dosage. Concentrations of this ester in consumer products are usually about 5 to 15 ppm.
제조 방법
From isobutene and isopropyl alcohol in the presence of CO and HF under pressure
상·하류 제품 정보
상류 원료
공급사7 곳
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