ethyl 2-methylbuta-2,3-dienoate

• ChemBase ID: 144407
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCOC(=O)C(=C=C)C
• Canonical SMILES: CC(=C=C)C(=O)OCC
• InChI: InChI=1S/C7H10O2/c1-4-6(3)7(8)9-5-2/h1,5H2,2-3H3
• InChIKey: QFTBEYHBIFWGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylbuta-2,3-dienoate
• IUPAC Traditional name: ethyl 2-methylbuta-2,3-dienoate
• Synonyms: 2-Methyl-2,3-butadienoic acid ethyl ester; Ethyl 1-methylallene-1-carboxylate; Ethyl 2,3-butadiene-2-carboxylate; Ethyl 2-methyl-2,3-butadienoate

Database IDs

• CAS Number: 5717-41-9
• MDL Number: MFCD19053173
• PubChem SID: 162238622
• PubChem CID: 11062389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9014552
• LogD (pH = 7.4): 1.9014552
• Log P: 1.9014552
• Molar Refractivity: 35.4479 cm^3
• Polarizability: 13.599531 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °F; 45 °C
• Density: 0.954 g/mL at 25 °C
• Refractive Index: n20/D 1.459

Safety Information

• German water hazard class: 3
• Risk Statements: 10-52
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C7H10O2

DETAILS

Sigma Aldrich - 736899

Packaging
250 mg in glass bottle