2-butyloctan-1-ol

• ChemBase ID: 149634
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: CCCCCCC(CCCC)CO
• Canonical SMILES: CCCCCCC(CCCC)CO
• InChI: InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
• InChIKey: XMVBHZBLHNOQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyloctan-1-ol
• IUPAC Traditional name: butyloctanol
• Synonyms: 2-Butyl-1-octanol; 2-丁基-1-辛醇

Database IDs

• CAS Number: 3913-02-8
• EC Number: 223-470-0
• MDL Number: MFCD00053508
• PubChem SID: 162243797; 24870183
• PubChem CID: 19800

CALCULATED PROPERTIES

• Acid pKa: 17.681559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.282275
• LogD (pH = 7.4): 4.282275
• Log P: 4.282275
• Molar Refractivity: 58.8135 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-149 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.833 g/mL at 25 °C(lit.)

Safety Information

• RTECS: RH0885000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)5CH[(CH2)3CH3]CH2OH

DETAILS

Sigma Aldrich - 464465

Packaging
100 mL in poly bottle