5-메틸-2-헵텐-4-원

5-Methyl-2-hepten-4-one (natural)

HCID 517791

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 81925-81-7
표준 SMILES: CC=CC(=O)C(C)CC
InChIKey: ARJWAURHQDJJAC-UHFFFAOYSA-N
분자식: C8H14O
평균 분자량: 126.2 g/mol
단동위원소 질량: 126.10446507

이름 및 식별자

우선 이름: 5-Methyl-2-hepten-4-one (natural)
IUPAC: 5-methylhept-2-en-4-one
현지명: 5-메틸-2-헵텐-4-원
영어명: 5-Methyl-2-hepten-4-one
분자식: C8H14O
분자량: 126.2

이름 및 동의어

5-Methyl-2-hepten-4-one (natural)5-Methyl-hept-2-en-4-oneSCHEMBL310233orb3029147AKOS028110036( inverted exclamation markA)-FilbertoneDB-056561NS00012903G78274F9802695-메틸-2-헵텐-4-원FILBERTONE

이름 더 보기

FEMA 3761Hazelnut ketonefilbert heptenone5-Methylhept-2-en-4-oneOakmoss KetoneUNII:8K2S58736FNatural Filbertone5-METHYL-2-HEPT-4-ONE5-methyl-2-hepten-4-on

데이터베이스 식별자

CAS: 81925-81-7
PubChem CID: 517791
DTXSID: DTXSID90868631

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 114

물리화학적 성질

녹는점: -66.9 °C · -66.9°C (estimate)
끓는 점: 170 °C · 170 °C(lit.)
밀도: 0.845 g/mL · 0.845 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.444(lit.)
FEMA: 3761 · 3761 | 5-METHYL-2-HEPTEN-4-ONE
인화점: 126 °F · 126 °F
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 생 견과류 껍질 미르센 케톤 달콤한 헤이즐넛 개암
냄새 유형: 견과류
생물학적 소스: synthetic
JECFA Number: 1133 · 1133
주요 응용: 향료 및 향
화장품 원료 기능: 향수
InChI: InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3
InChIKey: ARJWAURHQDJJAC-UHFFFAOYSA-N
SMILES: CC=CC(=O)C(C)CC
LogP: 1.97 · 1.97
EPA: 2 · 2-Hepten-4-one, 5-methyl- (81925-81-7)

화학적 성질 · 1건

(2E)-5-Methyl-2-hepten-4-one has a fruity, hazelnut, and green odor reminding of dried fruits and a characteristic, nutty, roasted, and nougat-like hazelnut flavor. It was identified as the character compound of natural hazelnut flavor. Preparation is possible, for example, by Grignard reaction of 2-butyl magnesium chloride with crotonaldehyde and subsequent oxidation or by reaction of 2-methylbutanoyl chloride with propene. The material is used in fragrances as top-note booster in exotic fruit and citrus notes and in nut, cocoa, coffee, and so on, flavors.