5-ヘキセン酸メチル

Methyl 5-Hexenoate

HCID 520082

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2396-80-7
標準SMILES: C=CCCCC(=O)OC
InChIKey: ASKDFGVMJZMYEM-UHFFFAOYSA-N
分子式: C7H12O2
平均分子量: 128.17 g/mol
単同位体質量: 128.08372962

名称と識別子

優先名称: Methyl 5-Hexenoate
IUPAC: methyl hex-5-enoate
現地名: 5-ヘキセン酸メチル
英語名: 5-Hexenoic acid methyl ester
分子式: C7H12O2
分子量: 128.17

名称と別名

Methyl 5-hexenoateRefChem:817094607-297-12396-80-7methyl hex-5-enoate5-Hexenoic Acid Methyl Ester5-Hexenoic acid, methyl esterMethyl5-hexenoateMFCD00671538Methyl-5-hexenoateSCHEMBL514869Methyl ester of 5-hexenoic acid

名称をさらに表示

5-ヘキセン酸メチル5-ヘキセン酸メチルエステルメチルヘキサ-5-エノアートMethyl5-Hexenoate>Hexenoicacidmethylester5-HEXENOIC ACID METHYL ESTER 98+%Methyl 5-hexenoate,98% (stabilized with MEHQ)

DTXSID30946806AKOS025294972Methyl 5-hexenoate, >=95.0% (GC)H11902Hex-5-enoic acid methyl ester5-HexeFT-0722870A878079

データベース識別子

CAS: 2396-80-7
PubChem CID: 520082
DTXSID: DTXSID30946806
EC Number: 607-297-1
Nikkaji: J121.689I

物性

構造計算による物性

XLogP: 1.9
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 9
形式電荷: 0
複雑度: 97.1

物理化学的性質

沸点: 157 °C · 157 °C
比重(密度): 0 · 0,91 g/cm3
屈折率: 20 · n20/D 1.421
闪点: 46 °C · 46°C
貯蔵温度: 2 · Storage temp. 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
InChI: InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKey: ASKDFGVMJZMYEM-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCC=C
LogP: 1.89 · 1.890 (est)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, 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.