4-Methyl-1-pentanol

HCID 12296CAS 1320-98-5

基本情報

標準SMILES: CC(C)CCCO
InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N
分子式: C6H14O
平均分子量: 102.17 g/mol
単同位体質量: 102.10446507

概要

4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.

名称と識別子

優先名称: 4-Methyl-1-pentanol
IUPAC: 4-methylpentan-1-ol
英語名: 4-METHYL-1-PENTANOL
分子量: 0

名称と別名

4-METHYL-1-PENTANOL4-Methylpentan-1-ol626-89-1Isohexanol4-Methylpentanol2-Methyl-5-pentanol1-Pentanol, 4-methyl-iso-Hexanol1320-98-5DTXSID0044313EINECS 210-969-3NSC 91492

名称をさらに表示

BRN 1731303X796XFP7D4AI3-38564NSC-914924-METHYLAMYL ALCOHOLDTXCID608683CHEBI:639104-01-00-01721 (Beilstein Handbook Reference)

データベース識別子

CAS: 1320-98-5、626-89-1
PubChem CID: 12296
DTXSID: DTXSID0044313
ChEMBL: CHEMBL2260955
ChEBI: CHEBI:63910
UNII: X796XFP7D4
EC Number: 210-969-3
Nikkaji: J71.272H

物性

構造計算による物性

XLogP: 1.6
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 33.2

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Vapor Pressure1.7 [mmHg]

物理化学的性質

沸点: 152 °C · 152 °C
LogP: 1.75 · 1.750 (est)

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, P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.