4-(2H3)methyl(4,5,5,5-2H4)pentan-1-ol

• ChemBase ID: 171807
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: C(CCO)C(C)C
• Canonical SMILES: OCCCC(C)C
• InChI: InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
• InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(4,5,5,5-^2H₄)pentan-1-ol
• IUPAC Traditional name: 4-(^2H₃)methyl(4,5,5,5-^2H₄)pentan-1-ol
• Synonyms: 4-Methyl-1-pentanol-d7; Anglamol 6085U-d7; NSC 91492-d7; iso-Hexanol-d7; Isohexanol-d7

Database IDs

• CAS Number: 1246819-30-6
• PubChem SID: 164227717
• PubChem CID: 71749564

CALCULATED PROPERTIES

• Acid pKa: 16.785725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5369097
• LogD (pH = 7.4): 1.5369097
• Log P: 1.5369097
• Molar Refractivity: 31.2845 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - I819617

Labelled Isohexanol (I819615). Isohexanol is used as a cosmetic compound with an antimicrobial effect especially deodorants.