3-ethyl-2-methylpentan-3-ol

• ChemBase ID: 112557
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(O)(CC)C(C)C
• Canonical SMILES: CCC(C(C)C)(CC)O
• InChI: InChI=1S/C8H18O/c1-5-8(9,6-2)7(3)4/h7,9H,5-6H2,1-4H3
• InChIKey: DMHIJUVUPKCGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methylpentan-3-ol
• IUPAC Traditional name: 3-pentanol, 3-ethyl-2-methyl-
• Synonyms: DIETHYL ISOPROPYL CARBINOL

Database IDs

• CAS Number: 597-05-7
• PubChem SID: 162097348
• PubChem CID: 136390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4679222
• LogD (pH = 7.4): 2.4679227
• Log P: 2.4679227
• Molar Refractivity: 40.1105 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224618

MP Biomedicals Rare Chemical collection