6-ethyldecan-3-ol

• ChemBase ID: 110013
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: CCCCC(CC)CCC(O)CC
• Canonical SMILES: CCCCC(CCC(CC)O)CC
• InChI: InChI=1S/C12H26O/c1-4-7-8-11(5-2)9-10-12(13)6-3/h11-13H,4-10H2,1-3H3
• InChIKey: ZFVYZHDDIOBINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyldecan-3-ol
• IUPAC Traditional name: 6-ethyldecan-3-ol
• Synonyms: 6-ETHYL-3-DECANOL

Database IDs

• CAS Number: 19780-31-5
• PubChem SID: 162096386
• PubChem CID: 140584

CALCULATED PROPERTIES

• Molar Refractivity: 58.6313 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.192142
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2542815
• LogD (pH = 7.4): 4.254282
• Log P: 4.254282

DETAILS

MP Biomedicals - 05213381

MP Biomedicals Rare Chemical collection