2,2,3-trimethylpentan-3-ol

• ChemBase ID: 111488
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(C)(O)C(C)(C)C
• Canonical SMILES: CCC(C(C)(C)C)(O)C
• InChI: InChI=1S/C8H18O/c1-6-8(5,9)7(2,3)4/h9H,6H2,1-5H3
• InChIKey: KLIHWYNSISMOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trimethylpentan-3-ol
• IUPAC Traditional name: 2,2,3-trimethyl-3-pentanol
• Synonyms: 3,4,4-TRIMETHYL-3-PENTANOL

Database IDs

• CAS Number: 7294-05-5
• PubChem SID: 162096649
• PubChem CID: 23718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3234007
• LogD (pH = 7.4): 2.323401
• Log P: 2.323401
• Molar Refractivity: 39.9846 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219478

MP Biomedicals Rare Chemical collection