4-ethylhexan-3-ol

• ChemBase ID: 295565
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(CC)C(CC)O
• Canonical SMILES: CCC(C(CC)O)CC
• InChI: InChI=1S/C8H18O/c1-4-7(5-2)8(9)6-3/h7-9H,4-6H2,1-3H3
• InChIKey: BOJLCKCCKQMGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylhexan-3-ol
• IUPAC Traditional name: 4-ethylhexan-3-ol
• Synonyms: Ethyl 3-pentyl carbinol; 4-Ethyl-3-hexanol; 4-乙基-3-己醇

Database IDs

• CAS Number: 19780-44-0
• MDL Number: MFCD00021917
• PubChem SID: 180681096
• PubChem CID: 140585

CALCULATED PROPERTIES

• Acid pKa: 19.150904
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5539608
• LogD (pH = 7.4): 2.5539608
• Log P: 2.5539608
• Molar Refractivity: 40.1503 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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%