ethyl 2-methylidenebutanoate

• ChemBase ID: 153046
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC(=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=C)CC
• InChI: InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h3-5H2,1-2H3
• InChIKey: OUGJKAQEYOUGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylidenebutanoate
• IUPAC Traditional name: ethyl 2-methylidenebutanoate
• Synonyms: Ethyl 2-ethylacrylate; 2-乙基丙烯酸乙酯

Database IDs

• CAS Number: 3070-65-3
• MDL Number: MFCD05664266
• PubChem SID: 24881058; 162247186
• PubChem CID: 291416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1091018
• LogD (pH = 7.4): 2.1091018
• Log P: 2.1091018
• Molar Refractivity: 35.7672 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-145 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.902 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 11-36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: C2H5C(CH2)CO2C2H5

DETAILS

Sigma Aldrich - 589101

Packaging
250 mg in glass bottle