2,2-dimethylpropan-1-(17O)ol

• ChemBase ID: 136019
• Molecular Formular: C5H12O
• Molecular Mass: 89.1479117
• Monoisotopic Mass: 89.09303208
• SMILES: CC(C)(C)C[17OH]
• Canonical SMILES: [17OH]CC(C)(C)C
• InChI: InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3/i6+1
• InChIKey: KPSSIOMAKSHJJG-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropan-1-(^1^7O)ol
• IUPAC Traditional name: 2,2-dimethylpropan-1-(^1^7O)ol
• Synonyms: Neopentyl alcohol-17O; 2,2-Dimethylpropanol-17O; 新戊醇; 2,2-二甲基丙醇-17O

Database IDs

• MDL Number: MFCD08702875
• PubChem SID: 162230290
• PubChem CID: 71309546

CALCULATED PROPERTIES

• Acid pKa: 17.852358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.103727
• LogD (pH = 7.4): 1.103727
• Log P: 1.103727
• Molar Refractivity: 26.4036 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.)
• Boiling Point: 113-114 °C(lit.)
• Density: 0.820 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 20 atom % 17O
• Mol. Weight: mol wt 88.36 by atom % calculation
• Linear Formula: (CH3)3CCH217OH

DETAILS

Sigma Aldrich - 609838

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.