3-ethylhexan-3-ol

• ChemBase ID: 295649
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(CC)(CC)O
• Canonical SMILES: CCCC(CC)(CC)O
• InChI: InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3
• InChIKey: WNDLTOTUHMHNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylhexan-3-ol
• IUPAC Traditional name: 3-ethyl-3-hexanol
• Synonyms: Diethyl n-propyl carbinol; 3-Ethyl-3-hexanol; 3-乙基-3-己醇

Database IDs

• CAS Number: 597-76-2
• EC Number: 209-908-3
• MDL Number: MFCD00039616
• PubChem SID: 180681180
• PubChem CID: 69008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5475183
• LogD (pH = 7.4): 2.5475185
• Log P: 2.5475185
• Molar Refractivity: 40.2399 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.752089

PROPERTIES

Physical Property

• Density: 0.83

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%