(2H4)propa-1,2-diene

• ChemBase ID: 136566
• Molecular Formular: C3H4
• Molecular Mass: 40.06386
• Monoisotopic Mass: 40.03130013
• SMILES: C=C=C
• Canonical SMILES: C=C=C
• InChI: InChI=1S/C3H4/c1-3-2/h1-2H2
• InChIKey: IYABWNGZIDDRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)propa-1,2-diene
• IUPAC Traditional name: (^2H₄)propa-1,2-diene
• Synonyms: Propadiene-d4; 丙二烯-d4

Database IDs

• CAS Number: 1482-85-5
• MDL Number: MFCD01317351
• PubChem SID: 162230836
• PubChem CID: 15558634

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3437309
• LogD (pH = 7.4): 1.3437309
• Log P: 1.3437309
• Molar Refractivity: 14.2575 cm^3
• Polarizability: 5.5100045 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• German water hazard class: 3
• 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

• Isotopic Purity: 98 atom % D
• Linear Formula: D2C=C=CD2

DETAILS

Sigma Aldrich - 617148

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.