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

• ChemBase ID: 135200
• Molecular Formular: C3H8O
• Molecular Mass: 63.07298451
• Monoisotopic Mass: 63.06757939
• SMILES: [13CH3][13CH]([13CH3])O
• Canonical SMILES: [13CH3][13CH](O)[13CH3]
• InChI: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1+1,2+1,3+1
• InChIKey: KFZMGEQAYNKOFK-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220505-06-6
• MDL Number: MFCD04118129
• PubChem SID: 162229475
• PubChem CID: 71309146

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 17.4287 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90 °C
• Boiling Point: 82 °C
• Flash Point: 12 °C; 53.6 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1219
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-67
• Safety Statements: 7-16-24/25-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1219 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 63.05 by atom % calculation
• Linear Formula: 13CH313CH(OH)13CH3

DETAILS

Sigma Aldrich - 572055

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.