2-(13C)methyl(1,2,3-13C3)prop-1-ene

• ChemBase ID: 136328
• Molecular Formular: C4H8
• Molecular Mass: 60.07693935
• Monoisotopic Mass: 60.07601961
• SMILES: [13CH3][13C](=[13CH2])[13CH3]
• Canonical SMILES: [13CH3][13C](=[13CH2])[13CH3]
• InChI: InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1+1,2+1,3+1,4+1
• InChIKey: VQTUBCCKSQIDNK-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)prop-1-ene
• IUPAC Traditional name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)prop-1-ene
• Synonyms: Isobutylene-13C4; 2-Methylpropene-13C4 (gas)

Database IDs

• CAS Number: 705948-00-1
• MDL Number: MFCD19686992
• PubChem SID: 162230598
• PubChem CID: 11990935

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7368052
• LogD (pH = 7.4): 1.7368052
• Log P: 1.7368052
• Molar Refractivity: 19.9313 cm^3
• Polarizability: 7.912242 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -140 °C(lit.)
• Boiling Point: -6.9 °C(lit.)
• Flash Point: -112 °F; -80 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• German water hazard class: nwg
• Risk Statements: 12
• Safety Statements: 9-16-33
• GHS Pictograms: GHS02; GHS04
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 60.04 by atom % calculation
• Linear Formula: (13CH3)213C=13CH2

DETAILS

Sigma Aldrich - 734381

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.