2-(2H3)methyl-2-propylpropane-1,3-diol

• ChemBase ID: 173948
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CCCC(CO)(CO)C
• Canonical SMILES: CCCC(CO)(CO)C
• InChI: InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
• InChIKey: JVZZUPJFERSVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-2-propylpropane-1,3-diol
• IUPAC Traditional name: 2-(^2H₃)methyl-2-propylpropane-1,3-diol
• Synonyms: NSC 26233-d3; 2-Methyl-d3-2-propyl-1,3-propanediol

Database IDs

• CAS Number: 1185023-23-7
• PubChem SID: 164229858
• PubChem CID: 71434094

CALCULATED PROPERTIES

• Acid pKa: 14.747742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7120931
• LogD (pH = 7.4): 0.7120931
• Log P: 0.7120931
• Molar Refractivity: 37.3803 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Whgite Crystalline Solid
• Melting Point: 62-63°C

DETAILS

Toronto Research Chemicals - M320592

A deuterated intermediate in the synthesis of Carisoprodol.