(1,2,3-13C3)propan-1-ol

• ChemBase ID: 136021
• Molecular Formular: C3H8O
• Molecular Mass: 63.07298451
• Monoisotopic Mass: 63.06757939
• SMILES: [13CH3][13CH2][13CH2]O
• Canonical SMILES: [13CH3][13CH2][13CH2]O
• InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3/i1+1,2+1,3+1
• InChIKey: BDERNNFJNOPAEC-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propan-1-ol
• IUPAC Traditional name: (1,2,3-^1^3C₃)propan-1-ol
• Synonyms: Propyl alcohol-13C3; 1-Propanol-13C3; 丙醇-13C3; 1-丙醇-13C3

Database IDs

• CAS Number: 1173020-91-1
• MDL Number: MFCD08702925
• PubChem SID: 162230292
• PubChem CID: 71309548

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.)
• Flash Point: 15 °C; 59 °F
• Density: 0.843 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1274
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-41-67
• Safety Statements: 7-16-24-26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H318-H336
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• RID/ADR: UN 1274 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 63.05 by atom % calculation
• Linear Formula: 13CH313CH213CH2OH

DETAILS

Sigma Aldrich - 640689

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.