ethyl buta-2,3-dienoate

• ChemBase ID: 150068
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: CCOC(=O)C=C=C
• Canonical SMILES: CCOC(=O)C=C=C
• InChI: InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h5H,1,4H2,2H3
• InChIKey: GLSUOACRAMLJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl buta-2,3-dienoate
• IUPAC Traditional name: ethyl buta-2,3-dienoate
• Synonyms: Ethyl 2,3-butadienoate; 2,3-丁二烯酸乙酯

Database IDs

• CAS Number: 14369-81-4
• MDL Number: MFCD01863567
• PubChem SID: 24872940; 162244230
• PubChem CID: 4066088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5059047
• LogD (pH = 7.4): 1.5059047
• Log P: 1.5059047
• Molar Refractivity: 31.0908 cm^3
• Polarizability: 11.762539 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/60 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.966 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 95%
• Linear Formula: H2C=C=CHCO2C2H5

DETAILS

Sigma Aldrich - 494992

Packaging
1, 5 g in glass bottle