(1,3-13C2)buta-1,3-diene

• ChemBase ID: 136123
• Molecular Formular: C4H6
• Molecular Mass: 56.07574968
• Monoisotopic Mass: 56.05365987
• SMILES: C=[13CH]C=[13CH2]
• Canonical SMILES: [13CH2]=C[13CH]=C
• InChI: InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2/i1+1,4+1
• InChIKey: KAKZBPTYRLMSJV-VFZPYAPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-^1^3C₂)buta-1,3-diene
• IUPAC Traditional name: (1,3-^1^3C₂)buta-1,3-diene
• Synonyms: 1,3-Butadiene-1,3-13C2; 1,3-丁二烯-1,3-13C2

Database IDs

• CAS Number: 1173023-33-0
• MDL Number: MFCD09842665
• PubChem SID: 162230394
• PubChem CID: 71309612

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6340246
• LogD (pH = 7.4): 1.6340246
• Log P: 1.6340246
• Molar Refractivity: 20.2944 cm^3
• Polarizability: 7.6932287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -4.5 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1010
• German water hazard class: 2
• Hazard Class: 2.1
• Risk Statements: 45-46-12
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H340-H350
• GHS Precautionary statements: P201-P210-P308 + P313-P410 + P403
• RID/ADR: UN 1010 2.1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Contains: Hydroquinone as stabilizer
• Mol. Weight: mol wt 56.04 by atom % calculation
• Linear Formula: 13CH2=CH13CH=CH2

DETAILS

Sigma Aldrich - 660973

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.