Ethyl 3-methylpentanoate

HCID 560255CAS 5870-68-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)CC(C)CC
InChIKey: TXAWGHYFBQBVNK-UHFFFAOYSA-N
분자식: C8H16O2
평균 분자량: 144.21 g/mol
단동위원소 질량: 144.11502975

개요

Ethyl 3-methylpentanoate is a fatty acid ester.

이름 및 식별자

우선 이름: Ethyl 3-methylpentanoate
IUPAC: ethyl 3-methylpentanoate
영어명: Ethyl 3-methylvalerate
분자식: C8H16O2
분자량: 144.21

이름 및 동의어

Ethyl 3-methylpentanoateEthyl 3-methylvaleratePentanoic acid, 3-methyl-, ethyl esterEthyl beta-methylvalerateValeric acid, 3-methyl-, ethyl esterFEMA No. 3679UNII-0D51CRF76E0D51CRF76EEthyl .beta.-methylvalerateEINECS 227-524-43-Methylpentanoic acid, ethyl esterDTXSID00863637

이름 더 보기

FEMA 3679FEMA NUMBER 3679Ethyl3-Methylvalerate>Ethyl 3-methylpentanonate3-methyl-pentanoicaciethylester

ETHYL 3-METHYLPENTANOATE [FHFI]RefChem:138712DTXCID60812227(+-)-ETHYL 3-METHYLPENTANOATE5807-68-8TXAWGHYFBQBVNK-UHFFFAOYSA-N5870-68-8MFCD00041390

데이터베이스 식별자

CAS: 5870-68-8
PubChem CID: 560255
DTXSID: DTXSID00863637
ChEBI: CHEBI:179931
UNII: 0D51CRF76E
EC Number: 227-524-4
Nikkaji: J101.334C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 10
형식 전하: 0
복잡도: 99.4

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.866-0.873

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

Boiling Point · 2건

155.00 to 156.00 °C. @ 760.00 mm Hg

159 °C

물리화학적 성질

끓는 점: 158 · 158-159°C
밀도: 0.87 · 0.87
굴절률: 1.407 · 1.4070
FEMA: 3679 · 3679 | ETHYL 3-METHYLPENTANOATE
인화점: 75 °C/50mm · 75°C/50mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
냄새: 100 %에서 · 100.00%에서. 파인애플 과일
냄새 유형: 과일 같은
JECFA Number: 215 · 215
LogP: 2.65 · 2.65
NIST: 3 · Pentanoic acid, 3-methyl-, ethyl ester(5870-68-8)

화학적 성질

Ethyl 3-methylpentanoate has a blueberry note.

안전 및 규제

GHS 분류

GHS Classification · 4건

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 94 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: Pentanoic acid, 3-methyl-, ethyl ester

Pentanoic acid, 3-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

ridadr: 3272
HS 번호: 2915.90.5050
risk_code: 10
safety_code: 16
포장분류: III
위험 등급: 3
기존화학 물질: KE-13957

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

응용 분야

출처Reported found in cheese, melon, plumcot, cashew apple (Anacardium occidentale), palm fruit (Borassus aethiopium), custard apple (Annona atemoya) and Chinese quince.