octan-4-ol

• ChemBase ID: 110991
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCC(O)CCC
• Canonical SMILES: CCCCC(CCC)O
• InChI: InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3
• InChIKey: WOFPPJOZXUTRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-4-ol
• IUPAC Traditional name: 4-octanol
• Synonyms: 4-OCTANOL; Butyl propyl carbinol; 4-Octanol; 丁基丙基甲醇; 4-辛醇

Database IDs

• CAS Number: 589-62-8
• EC Number: 209-654-3
• MDL Number: MFCD00014409
• Beilstein Number: 1719296
• PubChem SID: 162096207; 24886744
• PubChem CID: 11515

CALCULATED PROPERTIES

• Acid pKa: 18.516283
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6335566
• LogD (pH = 7.4): 2.6335566
• Log P: 2.6335566
• Molar Refractivity: 40.2797 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174-176 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.818 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.426

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: CH3(CH2)3CH(OH)CH2CH2CH3

DETAILS

MP Biomedicals - 05217340

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 74880

Packaging
10 mL in glass bottle