5-Methyl-5-hexen-2-one

HCID 228604CAS 3240-09-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=C(C)CCC(C)=O
InChIKey: VBCIOOKAKHGVMI-UHFFFAOYSA-N
분자식: C7H12O
평균 분자량: 112.17 g/mol
단동위원소 질량: 112.088815

개요

5-Methyl-5-hexen-2-one is a ketone.

이름 및 식별자

우선 이름: 5-Methyl-5-hexen-2-one
IUPAC: 5-methylhex-5-en-2-one
영어명: 5-Methyl-5-hexen-2-one
분자식: C7H12O
분자량: 112.17

이름 및 동의어

5-Methyl-5-hexen-2-one5-Methylhex-5-en-2-one5-Hexen-2-one, 5-methyl-FEMA No. 33656OVV4Q22O6UNII-6OVV4Q22O65-METHYLENE-2-HEXANONEEINECS 221-807-6NSC 21640NSC-216402-Methyl-1-hexene-5-oneDTXSID5062928

이름 더 보기

FEMA 33655-methyl-5-hexen-2-on

5-METHYL-5-HEXEN-2-ONE [FHFI]RefChem:103158DTXCID9038503489673VBCIOOKAKHGVMI-UHFFFAOYSA-N3240-09-3methallylacetone5-Methyl-5-hexen-2-one, 99%

데이터베이스 식별자

CAS: 3240-09-3
PubChem CID: 228604
DTXSID: DTXSID5062928
ChEBI: CHEBI:195656
UNII: 6OVV4Q22O6
EC Number: 221-807-6
Nikkaji: J262.347A

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

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

Density0.862-0.868

Flavoring AgentsEU Flavoring substances

Solubility · 2건

insoluble in water; soluble in fats

Miscible at room temperature (in ethanol)

Boiling Point148-149 °C

물리화학적 성질

끓는 점: 148 · 148-149 °C (lit.)
밀도: 0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
FEMA: 3365 · 3365 | 5-METHYL-5-HEXEN-2-ONE
굴절률: 20 · n20/D 1.431(lit.)
인화점: 108 °F · 108 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: liquid
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 녹색 잡초가 많은 잎 채소
냄새 유형: 지방이 많은
JECFA Number: 1119 · 1119
InChI: 1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
InChIKey: VBCIOOKAKHGVMI-UHFFFAOYSA-N
SMILES: CC(=C)CCC(C)=O
LogP: 1.57 · 1.57
EPA: 5 · 5-Hexen-2-one, 5-methyl- (3240-09-3)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 5-Hexen-2-one, 5-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

5-Hexen-2-one, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

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

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
risk_code: 10-22-41
hazard_code: Xn
safety_code: 26-39
포장분류: III
위험 등급: 3.2
기존화학 물질: KE-24266
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information5-Hexen-2-one, 5-methyl-: ACTIVE

응용 분야

개요Synthesized from methallyl alcohol, the corresponding methallyl alcohol, acetoacetone is prepared, dissolved in diphenyl ether, and finally heated to 200 - 215°C.

제조 방법

From methallyl alcohol, the corresponding methallyl alcohol, acetoacetone is prepared, dissolved in diphenyl ether, and finally heated to between 200 and 215°C

공급사15 곳

Aladdin Scientific[email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Nanjing jinheyou Trading Co., Ltd.15705188088 · [email protected]

Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]

Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]

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