2-methylidenebutanoic acid

• ChemBase ID: 144235
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CCC(=C)C(=O)O
• Canonical SMILES: CCC(=C)C(=O)O
• InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)
• InChIKey: WROUWQQRXUBECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenebutanoic acid
• IUPAC Traditional name: ethacrylic acid
• Synonyms: 2-Ethylacrylic acid; 2-乙基丙烯酸

Database IDs

• CAS Number: 3586-58-1
• MDL Number: MFCD03426745
• PubChem SID: 162238451; 24881059
• PubChem CID: 19166

CALCULATED PROPERTIES

• Acid pKa: 4.9732676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7337083
• LogD (pH = 7.4): -1.0222937
• Log P: 1.3730664
• Molar Refractivity: 26.2495 cm^3
• Polarizability: 10.226851 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176 °C(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 98%
• Contains: 150 ppm BHT as inhibitor
• Linear Formula: H2C=C(C2H5)CO2H

DETAILS

Sigma Aldrich - 589128

Packaging
250 mg in glass bottle