2-메틸프로판-1,2-디올

2-Methylpropane-1,2-diol

HCID 68410CAS 558-43-0

기본 정보

표준 SMILES: CC(C)(O)CO
InChIKey: BTVWZWFKMIUSGS-UHFFFAOYSA-N
분자식: C4H10O2
평균 분자량: 90.12 g/mol
단동위원소 질량: 90.06807956

개요

2-methylpropane-1,2-diol is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is a glycol, a primary alcohol and a tertiary alcohol. It derives from a hydride of an isobutane.

이름 및 식별자

우선 이름: 2-Methylpropane-1,2-diol
IUPAC: 2-methylpropane-1,2-diol
현지명: 2-메틸프로판-1,2-디올
영어명: 2-methylpropane-1,2-diol
분자식: C4H10O2
분자량: 90.12

이름 및 동의어

2-Methylpropane-1,2-diol558-43-0Isobutene glycol2-Methyl-1,2-propanediolisobutylene glycol4CA35H88JECHEBI:131845DTXSID80204382RefChem:476179DTXCID80126873209-198-52-methyl-propane-1,2-diol

이름 더 보기

2-메틸프로판-1,2-디올2-methylpropane-11,2-Dihydroxyisobutane1,2-Propanediol,2-Methyl-2-Hydroxy-2-methylpropanol2-methylpropane-1,2-diol 558-43-0

1,2-Propanediol, 2-methyl-MFCD009719261,1-dimethyl-1,2-ethanediol1,2-Dihydroxy-2-methylpropane2-Methyl-2-hydroxy-1-propanol1,1-DIMETHYLETHYLENE GLYCOLAKOS008140579SS-4704

데이터베이스 식별자

CAS: 558-43-0
PubChem CID: 68410
DTXSID: DTXSID80204382
ChEBI: CHEBI:131845
UNII: 4CA35H88JE
EC Number: 209-198-5
Nikkaji: J6.488B

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 40.8

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 0.07 °C · 0.07°C (estimate)
끓는 점: 176 ℃ · 176℃
밀도: 1.005 · 1.005
굴절률: 1.434 · 1.4340
인화점: 74 ℃ · 74℃
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 14.56 · 14.56±0.29(Predicted)
색상: 투명 무색
Henry's Law Constant: 1.8 · 1.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
InChIKey: BTVWZWFKMIUSGS-UHFFFAOYSA-N
SMILES: C(O)C(C)(O)C

화학적 성질

Clear Oil

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (96.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 109 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.