(2H7)propan-1-ol

• ChemBase ID: 134956
• Molecular Formular: C3H8O
• Molecular Mass: 60.09502
• Monoisotopic Mass: 60.05751488
• SMILES: CCCO
• Canonical SMILES: CCCO
• InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
• InChIKey: BDERNNFJNOPAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propan-1-ol
• IUPAC Traditional name: (^2H₇)propan-1-ol
• Synonyms: 1-Propan-d7-ol; Propyl-d7 alcohol; 1-Propanol-1,1,2,2,3,3,3-d7; 丙醇-d7; 正丙醇-d7; 1-丙醇-1,1,2,2,3,3,3-d7

Database IDs

• CAS Number: 102910-31-6
• MDL Number: MFCD00190502
• PubChem SID: 162229231
• PubChem CID: 12201032

CALCULATED PROPERTIES

• Acid pKa: 16.84662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36075327
• LogD (pH = 7.4): 0.36075327
• Log P: 0.36075327
• Molar Refractivity: 17.5339 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -127 °C(lit.)
• Boiling Point: 97 °C(lit.)
• Density: 0.896 g/mL at 25 °C
• Mass Shift: M+7

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 67.00 by atom % calculation
• Linear Formula: CD3CD2CD2OH

DETAILS

Sigma Aldrich - 615048

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.