3-methylbutane-1,3-diol

• ChemBase ID: 77961
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: OCCC(C)(O)C
• Canonical SMILES: OCCC(O)(C)C
• InChI: InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
• InChIKey: XPFCZYUVICHKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutane-1,3-diol
• IUPAC Traditional name: 2,4-dihydroxy-2-methylbutane
• Synonyms: 3-Methyl-1,3-butanediol; 1,3-Dihydroxy-3-methylbutane; 3-Methylbutane-1,3-diol; 3-甲基-1,3-丁二醇

Database IDs

• CAS Number: 2568-33-4
• MDL Number: MFCD00059655
• Beilstein Number: 1209241
• PubChem SID: 24884436; 162042801
• PubChem CID: 247470

CALCULATED PROPERTIES

• Acid pKa: 15.21648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45156765
• LogD (pH = 7.4): -0.45156765
• Log P: -0.45156765
• Molar Refractivity: 28.476 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203-205 °C(lit.); 203-205°C
• Flash Point: 105 °C; 105°C; 221 °F
• Density: 0.976; 0.976 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.442
• Hydrophobicity(logP): -0.329

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%
• Impurities: ≤1% water
• Linear Formula: (CH3)2C(OH)CH2CH2OH

DETAILS

Sigma Aldrich - 65965

Packaging
250 mL in glass bottle