3-ethylpentan-1-ol

• ChemBase ID: 237298
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: OCCC(CC)CC
• Canonical SMILES: OCCC(CC)CC
• InChI: InChI=1S/C7H16O/c1-3-7(4-2)5-6-8/h7-8H,3-6H2,1-2H3
• InChIKey: DVEFUHVVWJONKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentan-1-ol
• IUPAC Traditional name: 3-ethylpentan-1-ol
• Synonyms: 3-ethylpentan-1-ol

Database IDs

• MDL Number: MFCD07780445
• PubChem SID: 164293208
• PubChem CID: 641005

CALCULATED PROPERTIES

• Acid pKa: 17.086637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9814783
• LogD (pH = 7.4): 1.9814783
• Log P: 1.9814783
• Molar Refractivity: 35.8855 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%