2-Methyl-1,3-propanediol
Properties
- Molecular formula
- C4H10O2
- Molar mass
- 90.12 g/mol
- Exact mass
- 90.0681 Da
- Density
- 1.02 g/mL (at 20 °C)
- Melting point
- −91 °C
- Boiling point
- 195 °C
- Flash point
- 127 °C (closed cup)
- logP
- -0.39Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 2
Hazards
Not classified as hazardous under GHS by 197 ECHA notifiers. Aggregated from 197 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
2163-42-0SMILES
CC(CO)COInChIKey
QWGRWMMWNDWRQN-UHFFFAOYSA-NInChI
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- 1,3-Propanediol, 2-methyl-
- β-Hydroxyisobutanol
- MPDiol
- 1,3-Dihydroxyisobutane
- Methylpropanediol
- 2-Methylpropane-1,3-diol
- 1,3-Dihydroxy-2-methylpropane
- 2-Methyl-1,3-propylene glycol
- Polyol 4
- 1,3-Isobutanediol
Work with 2-Methyl-1,3-propanediol
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2-Methyl-1-butanol137-32-665 % similar
(S)-2-Methyl-1-butanol1565-80-665 % similar
2-Methyl-1-butanol34713-94-565 % similar
(2R)-2-Methyl-1,4-butanediol22644-28-661 % similar
3-Bromo-2-methylpropan-1-ol40145-08-261 % similar
(S)-2-Methyl-1,4-butanediol70423-38-061 % similar
2-Methyl-1-pentanol105-30-658 % similar
4-Amino-2-methyl-1-butanol44565-27-755 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.