(2S)-2-methylbutane-1,4-diol

• ChemBase ID: 151648
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: C[C@@H](CCO)CO
• Canonical SMILES: OCC[C@@H](CO)C
• InChI: InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m0/s1
• InChIKey: MWCBGWLCXSUTHK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylbutane-1,4-diol
• IUPAC Traditional name: (2S)-2-methylbutane-1,4-diol
• Synonyms: (S)-2-Methyl-1,4-butanediol; (S)-2-甲基-1,4-丁二醇

Database IDs

• CAS Number: 70423-38-0
• MDL Number: MFCD00671566
• Beilstein Number: 2343656
• PubChem SID: 24878109; 162245798
• PubChem CID: 10866273

CALCULATED PROPERTIES

• Acid pKa: 15.353627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26638386
• LogD (pH = 7.4): -0.26638386
• Log P: -0.26638386
• Molar Refractivity: 28.5352 cm^3
• Polarizability: 11.190113 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.992 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.449

Safety Information

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

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C5H12O2

DETAILS

Sigma Aldrich - 53586

Application
Used in the synthesis of sex pheromones of pine sawflies.1
Packaging
1 mL in glass bottle