2-methylpropane-1,3-diol

• ChemBase ID: 150231
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: CC(CO)CO
• Canonical SMILES: OCC(CO)C
• InChI: InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
• InChIKey: QWGRWMMWNDWRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-1,3-diol
• IUPAC Traditional name: 1,3-propanediol, 2-methyl-
• Synonyms: 2-methylpropane-1,3-diol; 2-Methyl-1,3-propanediol; 2-甲基-1,3-丙二醇

Database IDs

• CAS Number: 2163-42-0
• EC Number: 412-350-5
• MDL Number: MFCD00082586
• Beilstein Number: 1731422
• PubChem SID: 162244392; 24863400
• PubChem CID: 75103

CALCULATED PROPERTIES

• Acid pKa: 15.107153
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6693958
• LogD (pH = 7.4): -0.6693958
• Log P: -0.6693958
• Molar Refractivity: 23.8354 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -91 °C(lit.)
• Boiling Point: 123-125 °C/20 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.015 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Vapor Density: 3.2 (vs air)
• Hydrophobicity(logP): -0.638

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: CH3CH(CH2OH)2

DETAILS

Sigma Aldrich - 375721

Packaging
1, 3 L in poly bottle