ethyl penta-2,3-dienoate

• ChemBase ID: 143573
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCOC(=O)C=C=CC
• Canonical SMILES: CCOC(=O)C=C=CC
• InChI: InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3,6H,4H2,1-2H3
• InChIKey: JGEKOPSQLCPNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl penta-2,3-dienoate
• IUPAC Traditional name: ethyl penta-2,3-dienoate
• Synonyms: 2,3-Pentadienoic acid ethyl ester; Ethyl 2,3-pentadienoate

Database IDs

• CAS Number: 74268-51-2
• MDL Number: MFCD18632581
• PubChem SID: 162237791
• PubChem CID: 533696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8925396
• LogD (pH = 7.4): 1.8925396
• Log P: 1.8925396
• Molar Refractivity: 36.7643 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: 123.8 °F; 51 °C
• Refractive Index: n20/D 1.464

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: >85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7H10O2

DETAILS

Sigma Aldrich - 714984

Packaging
500 mg in glass bottle