4-Methyl-1-pentanol

HCID 12296CAS 1320-98-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)CCCO
InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N
Molecular formula: C6H14O
Average molar mass: 102.17 g/mol
Monoisotopic mass: 102.10446507

Overview

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.

Names & identifiers

Preferred name: 4-Methyl-1-pentanol
IUPAC: 4-methylpentan-1-ol
English name: 4-METHYL-1-PENTANOL
Molecular weight: 0

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 33.2

Experimental & physicochemical properties

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

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Vapor Pressure1.7 [mmHg]

Physicochemical properties

Boiling point: 152 °C · 152 °C
LogP: 1.75 · 1.750 (est)
FDA UNII: 796 XFP7D4 · X796XFP7D4

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

1-Pentanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral LD50 (rat) = 6.5 mL/kg; Dermal LD50 (rabbit) = 3.97 mL/kg; [RTECS] See 2-Methyl-1-pentanol.

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

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Chemistry & industry

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海凛南医药科技有限公司15900633975;13262632028

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Additional notes

DefinitionChEBI: 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.