ethyl pent-2-enoate

• ChemBase ID: 77904
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O=C(OCC)/C=C/CC
• Canonical SMILES: CC/C=C/C(=O)OCC
• InChI: InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: AGMKVZDPATUSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pent-2-enoate
• IUPAC Traditional name: ethyl pent-2-enoate
• Synonyms: Ethyl trans-pent-2-enoate; Ethyl (2E)-pent-2-enoate, tech; Ethyl 3-ethoxyacrylate

Database IDs

• CAS Number: 1001-26-9; 24410-84-2
• MDL Number: MFCD06204561
• PubChem SID: 162042747
• PubChem CID: 5367761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1001863
• LogD (pH = 7.4): 2.1001863
• Log P: 2.1001863
• Molar Refractivity: 37.0836 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

• Density: 0.9086

Safety Information

• Storage Warning: Flammable/Irritant

Product Information

• Purity: 97%