butan-1-ol; butane-1,2-diol

• ChemBase ID: 139089
• Molecular Formular: C8H20O3
• Molecular Mass: 164.2426
• Monoisotopic Mass: 164.1412445
• SMILES: CCCCO.CCC(CO)O
• Canonical SMILES: CCC(CO)O.CCCCO
• InChI: InChI=1S/C4H10O2.C4H10O/c1-2-4(6)3-5;1-2-3-4-5/h4-6H,2-3H2,1H3;5H,2-4H2,1H3
• InChIKey: LRKPGLNUNYIODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-1-ol; butane-1,2-diol
• IUPAC Traditional name: 1,2-butanediol; butanol
• Synonyms: Poly(1,2-butylene glycol) monobutyl ether; 聚(1,2-丁二醇)单丁醚

Database IDs

• CAS Number: 144437-84-3
• PubChem SID: 162233339
• PubChem CID: 45157515

CALCULATED PROPERTIES

• Acid pKa: 14.274912
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26958168
• LogD (pH = 7.4): -0.2695817
• Log P: -0.26958168
• Molar Refractivity: 23.4964 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: oil: soluble
• Flash Point: >113 °C; >235.4 °F
• Viscosity: 18 cSt(40 °C)(lit.)
• Transition Temperature: pour point -56 °C

Safety Information

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

Product Information

• Mol. Weight: average Mn ~500; degree of polymerization ~5

DETAILS

Sigma Aldrich - 439886

Application
Lubricant additive with good load bearing and film-forming properties.
Features and Benefits
Residual hydroxyl group, low toxicity