but-2-enal

• ChemBase ID: 3973
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: C/C=C/C=O
• Canonical SMILES: C/C=C/C=O
• InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
• InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enal; (2E)-but-2-enal
• IUPAC Traditional name: methacrolein; crotonaldehyde
• Synonyms: Crotonaldehyde, predominantly trans; Crotonaldehyde; crotoinic aldehyde; β-Methacrolein; (E)-but-2-enal; Crotonaldehyde; 2-Butenal, mixture of cis and trans; Crotonaldehyde, mixture of cis and trans; 2-Butenal; 巴豆醛，主要为反式; 2-丁烯醛，顺式和反式混合物; 巴豆醛，顺式和反式混合物; 丁烯醛, 主要为反式

Database IDs

• CAS Number: 123-73-9; 4170-30-3
• EC Number: 204-647-1; 224-030-0
• MDL Number: MFCD00007003
• Beilstein Number: 906731; 1209254
• Merck Index: 142596
• PubChem SID: 160967408; 24856909; 24855882; 24856634; 46506682
• PubChem CID: 447466
• CHEBI ID: 41607
• CHEMBL: 1086445
• Chemspider ID: 394562
• DrugBank ID: DB04381
• KEGG ID: C19377
• Wikipedia Title: Crotonaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.76096606
• LogD (pH = 7.4): 0.76096606
• Log P: 0.76096606
• Molar Refractivity: 22.0395 cm^3
• Polarizability: 7.9271245 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -0.02
• Solubility (Water): 6.65e+01 g/l

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -76 °C(lit.); -76.5°C; -76°C
• Boiling Point: 101-102 °C(lit.); 103-104°C; 104 °C(lit.); 104.0°C
• Flash Point: 13 °C; 48 °F; 48.2 °F; 55.4 °F; 8°C(46°F); 9 °C
• Auto Ignition Point: 320 °F
• Density: 0.846 g/cm^3; 0.846 g/mL at 25 °C(lit.); 0.848; 0.853 g/mL at 20 °C(lit.)
• Refractive Index: 1.4362; 1.4370; n20/D 1.4362(lit.); n20/D 1.437
• Vapor Pressure: 32 mmHg ( 20 °C)
• Vapor Density: 2.41 (vs air)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GP9499000; GP9625000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Highly toxic (T+)
• UN Number: 1143; UN1143
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 11-24/25-26-37/38-41-48/22-50-68; 11-24/25-26-37/38-48/22-68-50; R11 R24/25 R26 R37/38 R41 R48/22 R50 R68
• Safety Statements: 16-26-28-36/37/39-45-61; 26-28.1-36/37/39-45-61; 26-28-36/37/39-45-61; S26 S28 S36/37/39 S45 S61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  3

  4

  2
• Explode Limits: 19.5 %
• GHS Hazard statements: H225-H301-H311-H315-H318-H330-H335-H341-H373-H400; H225-H301-H311-H330-H315-H335-H341-H373-H400
• GHS Precautionary statements: P210-P260-P273-P280-P284-P301 + P310; P210-P280-P302+P352-P304+P340-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1143 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; ≥99.5% (GC); 98%; 98+%
• Contains: ~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer; ~1% H2O as stabilizer; 0.1-0.2% BHT as stabilizer; 1% H2O as stabilizer
• Linear Formula: CH3CH=CHCHO

DETAILS

DrugBank - DB04381

Drug information: experimental

Sigma Aldrich - 275212

Packaging
500 mL in glass bottle

Sigma Aldrich - 27980

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 262668

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™
5 mL in glass bottle