2-methyl(3-13C)buta-1,3-diene

• ChemBase ID: 136017
• Molecular Formular: C5H8
• Molecular Mass: 69.10967484
• Monoisotopic Mass: 69.06595509
• SMILES: CC(=C)[13CH]=C
• Canonical SMILES: C=[13CH]C(=C)C
• InChI: InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i4+1
• InChIKey: RRHGJUQNOFWUDK-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl(3-^1^3C)buta-1,3-diene
• IUPAC Traditional name: 2-methyl(3-^1^3C)buta-1,3-diene
• Synonyms: 2-Methyl-1,3-butadiene-3-13C; 2-甲基-1,3-丁二烯-3-13C

Database IDs

• MDL Number: MFCD08702840
• PubChem SID: 162230288
• PubChem CID: 71309544

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8773859
• LogD (pH = 7.4): 1.8773859
• Log P: 1.8773859
• Molar Refractivity: 24.5764 cm^3
• Polarizability: 9.536034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -146 °C(lit.)
• Boiling Point: 34 °C(lit.)
• Density: 0.681 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 50 atom % 13C
• Contains: contains p-tert-butylcatechol as inhibitor
• Mol. Weight: mol wt 69.10 by atom % calculation
• Linear Formula: H2C=13CHC(CH3)=CH2

DETAILS

Sigma Aldrich - 604518

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.