2-butylpropane-1,3-diol

• ChemBase ID: 85265
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: OCC(CO)CCCC
• Canonical SMILES: CCCCC(CO)CO
• InChI: InChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3
• InChIKey: SIMYRXPCIUXDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylpropane-1,3-diol
• IUPAC Traditional name: 2-butylpropane-1,3-diol
• Synonyms: 2-(Hydroxymethyl)hexan-1-ol; 2-n-Butylpropane-1,3-diol; 2-butyl-1,3-propanediol; 2-正丁基丙烷-1,3-二醇

Database IDs

• CAS Number: 2612-26-2
• MDL Number: MFCD00799395
• PubChem SID: 162072381
• PubChem CID: 2795259

CALCULATED PROPERTIES

• Acid pKa: 15.098371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6643102
• LogD (pH = 7.4): 0.6643102
• Log P: 0.6643102
• Molar Refractivity: 37.6384 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%