prop-2-enal

• ChemBase ID: 125619
• Molecular Formular: C3H4O
• Molecular Mass: 56.06326
• Monoisotopic Mass: 56.02621475
• SMILES: O=CC=C
• Canonical SMILES: C=CC=O
• InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
• InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-enal
• IUPAC Traditional name: acrolein
• Synonyms: Acraldehyde; Acrylic Aldehyde; Allyl Aldehyde; Ethylene Aldehyde; Acrolein; 2-Propen-1-one; Acrylaldehyde; Aqualin; Magnacide B; Magnacide H; NSC 8819; Prop-2-en-1-al; Propenal; Acrolein (stabilized with hydroquinone); 2-Propenal; Acrolein; 2-丙烯醛; 丙烯醛

Database IDs

• CAS Number: 107-02-8
• EC Number: 203-453-4
• MDL Number: MFCD00006998
• Beilstein Number: 741856
• Merck Index: 14128
• PubChem SID: 162219969; 24881771; 24845183; 24846970
• PubChem CID: 7847
• CHEBI ID: 15368
• CHEMBL: 721
• Chemspider ID: 7559
• IUPHAR ligand ID: 2418
• KEGG ID: C01471
• Unique Ingredient Identifier: 7864XYD3JJ
• Wikipedia Title: Acrolein

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.37433103
• LogD (pH = 7.4): 0.37433103
• Log P: 0.37433103
• Molar Refractivity: 16.366 cm^3
• Polarizability: 6.085805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Appreciable (> 10%) in water; Chloroform; Methanol
• Apperance: Clear Colourless Liquid; Colorless to yellow liquid.; Irritating odor.; Liquid
• Melting Point: -87 °C(lit.); -87°C; -88 °C (-126 °F)
• Boiling Point: 51-53°C; 53 °C(lit.); 53 °C (127 °F)
• Flash Point: -20.2 °F; -26 °C; -29 °C
• Auto Ignition Point: 428 °F
• Density: 0.839 g / mL; 0.839 g/mL at 25 °C(lit.); 0.84
• Refractive Index: n20/D 1.403; n20/D 1.403(lit.)
• Vapor Pressure: 4.05 psi ( 20 °C)
• Vapor Density: 1.94 (vs air)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air & Light Sensitive
• RTECS: AS1050000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+)
• UN Number: 1092; UN1092
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 11-24/25-26-34-50
• Safety Statements: 16-26-28-36/37/39-45-61; 23-26-28-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Highly poisonous. Causes severe irritation to exposed membranes. Extremely flammable liquid and vapor.
• NFPA704:
  

  3

  4

  3
• Explode Limits: 31 %
• GHS Hazard statements: H225-H301-H311-H314-H330-H400; H225-H301-H311-H330-H314-H400
• GHS Precautionary statements: P210-P260-P273-P280-P284-P301 + P310; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1092 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (as anhydrous, GC); 90%; 96%, stab. with hydroquinone
• Grade: analytical standard
• Packaging: pkg of 1000 mg
• Impurities: <10% water and cyclic dimer
• Contains: ~0.2% hydroquinone as stabilizer; ~3% water as stabilizer; 0.1-0.2 wt. % hydroquinone as stabilizer
• Linear Formula: CH2=CHCHO

DETAILS

Sigma Aldrich - 110221

Packaging
25, 500 mL in Sure/Seal™

Toronto Research Chemicals - A191200

Acrolein is used in the synthesis of acrylic acid.

REFERENCES

• Cant, N.W. et al.: J. Physical Chem., 75, 2914 (1971)