3-methylbut-2-enoic acid

• ChemBase ID: 110294
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC(=CC(=O)O)C
• Canonical SMILES: CC(=CC(=O)O)C
• InChI: InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
• InChIKey: YYPNJNDODFVZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-enoic acid
• IUPAC Traditional name: β-methylcrotonate; β,β-dimethacrylate
• Synonyms: 3,3-Dimethylacrylic acid; 3,3-Dimethylacrylic acid; β,β-DIMETHYLACRYLIC ACID; 3-Methyl-2-butenoic acid; 3,3-Dimethylacrylic acid; 3-Methyl-2-butenoic acid; 3-Methylcrotonic acid; Senecioic acid; 3-Methylcrotonic acid; 3-methylbut-2-enoic acid; 3,3-二甲基丙烯酸; 3-甲基-2-丁烯酸; 3,3-二甲基丙烯酸; 3-甲基-2-丁烯酸; 3-甲基巴豆酸; 异戊烯酸; 3-甲基巴豆酸

Database IDs

• CAS Number: 541-47-9
• EC Number: 208-782-7
• MDL Number: MFCD00004366
• Beilstein Number: 1720305
• PubChem SID: 162095759; 24901540; 24864247; 24893422
• PubChem CID: 10931
• FEMA ID: 3187
• Council of Europe Number: 10138
• Flavis Number: 8.07

CALCULATED PROPERTIES

• Acid pKa: 5.021749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5604218
• LogD (pH = 7.4): -1.1874956
• Log P: 1.1629436
• Molar Refractivity: 27.2469 cm^3
• Polarizability: 10.226851 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70 °C; 65-70 °C(lit.); 66-68°C; 69 - 70°C
• Boiling Point: 194-195 °C(lit.); 198-200°C
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 0.969
• Hydrophobicity(logP): 1.279
• Organoleptic: alcohol; green

Safety Information

• RTECS: GQ5425000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 37/38-41
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H315-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (T); ≥97%; 95%; 97%; 98%
• Grade: NI; technical
• Linear Formula: (CH3)2C=CHCOOH

DETAILS

MP Biomedicals - 05214460

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D138606

Packaging
100, 500 g in poly bottle