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

• ChemBase ID: 136018
• Molecular Formular: C5H8
• Molecular Mass: 69.10967484
• Monoisotopic Mass: 69.06595509
• SMILES: CC(=[13CH2])C=C
• Canonical SMILES: C=CC(=[13CH2])C
• InChI: InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i2+1
• InChIKey: RRHGJUQNOFWUDK-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl(1-^1^3C)buta-1,3-diene
• IUPAC Traditional name: 2-methyl(1-^1^3C)buta-1,3-diene
• Synonyms: Isoprene-1-13C; 2-Methyl-1,3-butadiene-1-13C; 异戊二烯-1-13C; 2-甲基-1,3-丁二烯-1-13C

Database IDs

• MDL Number: MFCD08702839
• PubChem SID: 162230289
• PubChem CID: 71309545

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.)
• Flash Point: -54 °C; -65.2 °F
• Density: 0.681 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1218
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 45-12-52/53-68
• Safety Statements: 53-16-36/37-45-61
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H341-H350-H412
• GHS Precautionary statements: P201-P210-P273-P281-P308 + P313
• RID/ADR: UN 1218 3/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Contains: p-tert-butylcatechol as stabilizer
• Mol. Weight: mol wt 69.10 by atom % calculation
• Linear Formula: H2C=CHC(CH3)=13CH2

DETAILS

Sigma Aldrich - 604496

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.