propa-1,2-diene

• ChemBase ID: 6412
• 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: propa-1,2-diene
• IUPAC Systematic name: Propa-1,2-diene (substitutive); Dimethylenecarbon,; dimethylenemethane (additive)
• IUPAC Traditional name: allene
• Synonyms: Allene; Propa-1,2-diene; Allene 96% min; Propadiene; Allene; Propadiene; 丙二烯

Database IDs

• CAS Number: 463-49-0
• EC Number: 207-335-3
• MDL Number: MFCD00008566
• Beilstein Number: 1730774
• PubChem SID: 160969719; 24845864; 24857749
• PubChem CID: 10037
• CHEBI ID: 37601
• CHEMBL: 116960
• Chemspider ID: 9642
• Gmelin ID: 860
• MeSH Name: Propadiene
• Wikipedia Title: Propadiene

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

• Apperance: Colorless gas
• Melting Point: -136 °C(lit.); -136°C
• Boiling Point: -34 °C(lit.); -34°C; -35°C
• Vapor Pressure: 6795 mmHg ( 21 °C)
• Vapor Density: 1.42 (20 °C, vs air)
• Partition Coefficient: 1.45

Safety Information

• Storage Warning: Flammable; GAS, FLAMMABLE
• European Hazard Symbols: Highly flammable (F+)
• UN Number: 2200
• German water hazard class: 3
• Hazard Class: 2.1
• Risk Statements: 12; R12
• Safety Statements: 9-16-33; S9, S16, S33
• TSCA Listed: true
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• NFPA704:
  

  4

  0

  3
• Explode Limits: 13 %; 13%
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2200 2.1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; 97%
• Grade: purum
• Contains: 100 ppm Monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=C=CH2

DETAILS

Apollo Scientific Ltd - OR4738

Contains up to 4% propene.

Sigma Aldrich - 294985

Packaging
170 g in ss cylinder
Recommended products
Stainless steel control valves Z146951, Z187224 or either of stainless steel regulators Z148504 and Z148512 and a "T"-purge valve Z151661 is recommended.

Sigma Aldrich - 05675

Packaging
lecture bottleRecommended valves see section ′Tools/Valves and Adapter for Cylinders′ in the annex of the Fluka-Riedel-Catalog or under www.sigmaaldrich.com/fluka/bulletin/fl_analytix_v5_n7.pd