(2E)-but-2-enoic acid

• ChemBase ID: 1837
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C/C=C/C(=O)O
• Canonical SMILES: C/C=C/C(=O)O
• InChI: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
• InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enoic acid; but-2-enoic acid
• IUPAC Traditional name: 2-butenoic acid; butenoic acid; but-2-enoic acid
• Synonyms: 3-methylacrylic acid; (E)-2-butenoic acid; trans-2-butenoic acid; beta-methylacrylic acid; (E)-but-2-enoic acid; Butenoic Acid; Crotonic acid; CROTONIC ACID; trans-Crotonic acid; 反-2-丁烯酸; 巴豆酸; 反-巴豆酸

Database IDs

• CAS Number: 3724-65-0; 107-93-7
• EC Number: 223-077-4; 203-533-9
• MDL Number: MFCD00002701
• Beilstein Number: 1719943
• Merck Index: 142597
• PubChem SID: 24847127; 160965292; 24856929; 46505990
• PubChem CID: 637090
• CHEBI ID: 41131
• CHEMBL: 1213528
• Chemspider ID: 552744
• DrugBank ID: DB02074
• Wikipedia Title: Crotonic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9008956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2234847
• LogD (pH = 7.4): -1.5421777
• Log P: 0.9195823
• Molar Refractivity: 22.9649 cm^3
• Polarizability: 8.399095 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: 0.07
• Solubility (Water): 1.01e+02 g/l

PROPERTIES

Physical Property

• Solubility: 94 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]
• Melting Point: 70-72 °C; 70-72 °C(lit.); 70–73 °C; 70-74°C; 72°C
• Boiling Point: 128°C/100mm; 180°C; 180-181 °C(lit.); 185–189 °C
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Auto Ignition Point: 744 °F
• Density: 1.02 g/cm^3; 1.027; 1.027 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.19 mmHg ( 20 °C)
• Vapor Density: 2.97 (vs air)
• pKa: 4.69

Safety Information

• RTECS: GQ2800000; GQ2900000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2823; UN2823
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34; 22-34; R:22-27-34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Explode Limits: 15.1 %, 171 °F; 2.2 %, 135 °F
• GHS Hazard statements: H302-H312-H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2823 8/PG 3

Product Information

• Purity: ≥97.0% (T); 95+%; 98%
• Grade: purum
• Linear Formula: CH3CH=CHCOOH
• Classification: Genuine Natural Compounds

DETAILS

DrugBank - DB02074

Drug information: experimental

Sigma Aldrich - 113018

Packaging
3 kg in poly drum
500 g in poly bottle