(13C2)ethyne

• ChemBase ID: 139739
• Molecular Formular: C2H2
• Molecular Mass: 28.02258968
• Monoisotopic Mass: 28.02235974
• SMILES: [13CH]#[13CH]
• Canonical SMILES: [13CH]#[13CH]
• InChI: InChI=1S/C2H2/c1-2/h1-2H/i1+1,2+1
• InChIKey: HSFWRNGVRCDJHI-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C₂)ethyne
• IUPAC Traditional name: (^1^3C₂)ethyne
• Synonyms: Acetylene-13C2; 乙炔-13C2

Database IDs

• CAS Number: 35121-31-4
• MDL Number: MFCD00083872
• PubChem SID: 162233987; 24874851
• PubChem CID: 10877042

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.15384704
• LogD (pH = 7.4): 0.15384704
• Log P: 0.15384704
• Molar Refractivity: 8.566 cm^3
• Polarizability: 3.3301132 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: gas
• Melting Point: -81 °C (subl.)(lit.)
• Flash Point: <-46 °C; <-50.8 °F
• Density: 0.96 g/mL at 0 °C (air=1)(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 3167
• German water hazard class: nwg
• Hazard Class: 2.1
• Risk Statements: 5-6-12
• Safety Statements: 9-16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• RID/ADR: UN 3167 2.1
• Supplemental Hazard Statements: Explosive with or without contact with air.

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 28.00 by atom % calculation
• Linear Formula: H13C≡13CH

DETAILS

Sigma Aldrich - 617520

Packaging
500 mL in break seal
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.