4-Methyl-1-pentanol

HCID 12296CAS 1320-98-5

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Grundinformationen

Standard-SMILES: CC(C)CCCO
InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N
Summenformel: C6H14O
Durchschnittliche Molmasse: 102,17 g/mol
Monoisotopische Masse: 102,10446507

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-1-pentanol
IUPAC: 4-methylpentan-1-ol
Englischer Name: 4-METHYL-1-PENTANOL
Molmasse: 0

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 7
Formalladung: 0
Komplexität: 33,2

Experimentelle und physikochemische Eigenschaften

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

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Vapor Pressure1.7 [mmHg]

Physikochemische Eigenschaften

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.