2-Methylpropan-1,2-diol

2-Methylpropane-1,2-diol

HCID 68410CAS 558-43-0

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Grundinformationen

Standard-SMILES: CC(C)(O)CO
InChIKey: BTVWZWFKMIUSGS-UHFFFAOYSA-N
Summenformel: C4H10O2
Durchschnittliche Molmasse: 90,12 g/mol
Monoisotopische Masse: 90,06807956

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: 2-Methylpropane-1,2-diol
IUPAC: 2-methylpropane-1,2-diol
Lokaler Name: 2-Methylpropan-1,2-diol
Englischer Name: 2-methylpropane-1,2-diol
Summenformel: C4H10O2
Molmasse: 90.12

Namen und Synonyme

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

Weitere Namen anzeigen

2-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 40,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 0.07 °C · 0.07°C (estimate)
Siedepunkt: 176 ℃ · 176℃
Dichte: 1.005 · 1.005
Brechungsindex: 1.434 · 1.4340
Flammpunkt: 74 ℃ · 74℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 14.56 · 14.56±0.29(Predicted)
Farbe: Clear Colourless
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.