2-(13C)methyl(1,2,3-13C3)propane

• ChemBase ID: 136483
• Molecular Formular: C4H10
• Molecular Mass: 62.09281935
• Monoisotopic Mass: 62.09166967
• SMILES: [13CH3][13CH]([13CH3])[13CH3]
• Canonical SMILES: [13CH3][13CH]([13CH3])[13CH3]
• InChI: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3/i1+1,2+1,3+1,4+1
• InChIKey: NNPPMTNAJDCUHE-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)propane
• Synonyms: Isobutane-13C4; 2-Methylpropane-13C4

Database IDs

• MDL Number: MFCD19704779
• PubChem SID: 162230753
• PubChem CID: 71309850

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.084451
• LogD (pH = 7.4): 2.084451
• Log P: 2.084451
• Molar Refractivity: 20.1538 cm^3
• Polarizability: 8.135983 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -160 °C(lit.)
• Boiling Point: -12 °C(lit.)
• Flash Point: -117.4 °F; -83 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• Risk Statements: 45-46-12
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS04; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H340-H350
• GHS Precautionary statements: P201-P210-P308 + P313-P410 + P403

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 62.05 by atom % calculation
• Linear Formula: (13CH3)313CH

DETAILS

Sigma Aldrich - 734373

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.