4-메틸-1-펜타놀

4-Methyl-1-pentanol

HCID 12296CAS 1320-98-5

기본 정보

표준 SMILES: CC(C)CCCO
InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N
분자식: C6H14O
평균 분자량: 102.17 g/mol
단동위원소 질량: 102.10446507

개요

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.

이름 및 식별자

우선 이름: 4-Methyl-1-pentanol
IUPAC: 4-methylpentan-1-ol
현지명: 4-메틸-1-펜타놀
영어명: 4-METHYL-1-PENTANOL
분자량: 0

이름 및 동의어

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

이름 더 보기

4-메틸-1-펜타놀

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 33.2

실험 및 물리화학적 성질

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

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Vapor Pressure1.7 [mmHg]

물리화학적 성질

끓는 점: 152 °C · 152 °C
LogP: 1.75 · 1.750 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.