5-メチレン-2-ヘキサノン

5-Methyl-5-hexen-2-one

HCID 228604CAS 3240-09-3

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C(C)CCC(C)=O
InChIKey: VBCIOOKAKHGVMI-UHFFFAOYSA-N
分子式: C7H12O
平均分子量: 112.17 g/mol
単同位体質量: 112.088815

概要

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

名称と識別子

優先名称: 5-Methyl-5-hexen-2-one
IUPAC: 5-methylhex-5-en-2-one
現地名: 5-メチレン-2-ヘキサノン
英語名: 5-Methyl-5-hexen-2-one
分子式: C7H12O
分子量: 112.17

名称と別名

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

名称をさらに表示

5-メチル-5-ヘキセン-2-オン5-メチレン-2-ヘキサノン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%

データベース識別子

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

物性

構造計算による物性

XLogP: 1.6
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 103

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

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

Density0.862-0.868

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water; soluble in fats

Miscible at room temperature (in ethanol)

Boiling Point148-149 °C

物理化学的性質

沸点: 148 · 148-149 °C (lit.)
比重(密度): 0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
FEMA: 3365 · 3365 | 5-METHYL-5-HEXEN-2-ONE
屈折率: 20 · n20/D 1.431(lit.)
闪点: 108 °F · 108 °F
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: liquid
臭い (Odor): 10 %。緑の雑草の葉野菜 · ジプロピレングリコール中10.00%。緑の雑草の葉野菜
においのタイプ: 脂肪の多い
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の化学物質情報: 5 · 5-Hexen-2-one, 5-methyl- (3240-09-3)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
risk_code: 10-22-41
hazard_code: Xn
safety_code: 26-39
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

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

応用分野

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

調製方法

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

サプライヤー15 社

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]