(1,2,3-13C3)propane

• ChemBase ID: 134787
• Molecular Formular: C3H8
• Molecular Mass: 47.07358451
• Monoisotopic Mass: 47.07266477
• SMILES: [13CH3][13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13CH3]
• InChI: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3/i1+1,2+1,3+1
• InChIKey: ATUOYWHBWRKTHZ-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propane
• IUPAC Traditional name: (1,2,3-^1^3C₃)propane
• Synonyms: Propane-13C3; 丙烷-13C3

Database IDs

• CAS Number: 344239-80-1
• MDL Number: MFCD08702797
• PubChem SID: 162229063
• PubChem CID: 12314537

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.797432
• LogD (pH = 7.4): 1.797432
• Log P: 1.797432
• Molar Refractivity: 15.6052 cm^3
• Polarizability: 6.2897286 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -42.1 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 1978
• German water hazard class: nwg
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 9-16
• GHS Pictograms: GHS02; GHS04
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• RID/ADR: UN 1978 2.1

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: 13CH313CH213CH3

DETAILS

Sigma Aldrich - 586315

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.