pentane-1,2-diol

• ChemBase ID: 146417
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CCCC(CO)O
• Canonical SMILES: CCCC(CO)O
• InChI: InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3
• InChIKey: WCVRQHFDJLLWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,2-diol
• IUPAC Traditional name: pentane-1,2-diol
• Synonyms: 1,2-Pentanediol; Pentane-1,2-diol; 1,2-戊二醇

Database IDs

• CAS Number: 5343-92-0
• EC Number: 226-285-3
• MDL Number: MFCD00010736
• Beilstein Number: 1732199
• PubChem SID: 24855730; 162240613; 24887074
• PubChem CID: 93000

CALCULATED PROPERTIES

• Acid pKa: 14.269478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.174987
• LogD (pH = 7.4): 0.17498694
• Log P: 0.174987
• Molar Refractivity: 28.0974 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

• Boiling Point: 206 °C(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 0.971 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• RTECS: SA0455000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95% (GC); 95+%; 96%
• Grade: technical
• Linear Formula: CH3CH2CH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 260282

Packaging
50, 250 mL in glass bottle