기본 정보
- CAS
557-00-6- 표준 SMILES
CCCOC(=O)CC(C)C- InChIKey
LSJMDWFAADPNAX-UHFFFAOYSA-N- 분자식
- C8H16O2
- 평균 분자량
- 144.21 g/mol
- 단동위원소 질량
- 144.11502975
개요
Propyl 3-methylbutanoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Propyl isovalerate
- IUPAC
- propyl 3-methylbutanoate
- 현지명
- 프로필이소발레레이트
- 영어명
- Propyl isovalerate
- 분자식
- C8H16O2
- 분자량
- 144.21
이름 및 동의어
PROPYL ISOVALERATEPropyl 3-methylbutanoate557-00-6Butanoic acid, 3-methyl-, propyl esterPropyl isopentanoateIsovaleric acid, propyl esterPropyl 3-methylbutyratePropyl isovalerianateFEMA No. 2960n-Propyl iso-valerate802KM69CKR3-Methylbutanoic acid, propyl ester
이름 더 보기
프로필이소발레레이트FEMA 29601-Propyl isovalerateIsovaleric acid propylPropyl isovalerate >=98.0%
EINECS 209-148-2Propyl isovalerate (natural)BRN 1747146UNII-802KM69CKRAI3-336133-methylbutyric acid propyl ester3-methylbutanoic acid propyl esterPropyl 3-methylbutanoate #
데이터베이스 식별자
- CAS
557-00-6- PubChem CID
- 11176
- DTXSID
DTXSID70204230- ChEBI
CHEBI:89725- UNII
- 802KM69CKR
- EC Number
- 209-148-2
- Nikkaji
- J429D
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 97.4
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Propyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.860 - 0.866
Flavoring AgentsEU Flavoring substances
Solubility
soluble in organic solvents, alcohol; insoluble in water
(in ethanol)
Boiling Point
156.00 to 157.00 °C. @ 760.00 mm Hg
156-157 °C
Refractive Index1.400 - 1.405
Physical Descriptioncolourless, mobile liquid/fruity odour
물리화학적 성질
- 녹는점
- -63.35 °C · -63.35°C (estimate)
- 끓는 점
- 155.8 °C · 155.8°C
- 밀도
- 0.862 g/mL · 0.862 g/mL at 20 °C(lit.)
- 굴절률
- 20 · n20/D 1.403
- FEMA
- 2960 · 2960 | PROPYL ISOVALERATE
- 인화점
- 44 °C · 44 °C
- 저장 조건
- 2 · Storage temp. 2-8°C
- 냄새
- 100 %에서 · 100.00%에서. 씁쓸하고 달콤한 사과 과일향
- 냄새 유형
- 과일 같은
- Odor Threshold
- 0.000056 ppm · 0.000056ppm
- JECFA Number
- 197 · 197
- BRN
- 1747146 · 1747146
- InChI
- InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
- InChIKey
- LSJMDWFAADPNAX-UHFFFAOYSA-N
- SMILES
- C(OCCC)(=O)CC(C)C
- LogP
- 2.65 · 2.65
- NIST
- Propyl isovalerate(557-00-6)
화학적 성질
Propyl isovalerate has a fruity odor and a bittersweet flavor similar to apple.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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 1490 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, propyl ester
Butanoic acid, 3-methyl-, propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, propyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
안전 데이터
- wgk
- 2
- rtecs
- NY1512000
- ridadr
- UN 3272 3/PG 3
- risk_code
- 10
- safety_code
- 16
- 기존화학 물질
- KE-29845
화학 및 산업
약리 정보
Cellular LocationsExtracellular
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
응용 분야
출처Reported found in banana, Gruyere de Comte cheese and jackfruit.
제조 방법
By prolonged boiling of propyl alcohol with isovaleric acid in benzene in the presence of concentrated H2SO4.
상·하류 제품 정보
상류 원료
공급사56 곳
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