ethyl pent-4-enoate

• ChemBase ID: 295244
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCOC(=O)CCC=C
• Canonical SMILES: CCOC(=O)CCC=C
• InChI: InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3
• InChIKey: PTVSRINJXWDIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pent-4-enoate
• IUPAC Traditional name: ethyl pent-4-enoate
• Synonyms: Ethyl allylacetate; 4-Pentenoic acid ethyl ester; Ethyl 4-pentenoate; 4-戊烯酸乙酯

Database IDs

• CAS Number: 1968-40-7
• EC Number: 217-818-0
• MDL Number: MFCD00036562
• Beilstein Number: 1751643
• PubChem SID: 180680775
• PubChem CID: 74786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5650415
• LogD (pH = 7.4): 1.5650415
• Log P: 1.5650415
• Molar Refractivity: 36.0344 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146°C
• Flash Point: 37°C(98°F)
• Density: 0.900
• Refractive Index: 1.4170

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 7-33-43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98+%