ethenyl pentanoate

• ChemBase ID: 111558
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCCCC(=O)OC=C
• Canonical SMILES: CCCCC(=O)OC=C
• InChI: InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h4H,2-3,5-6H2,1H3
• InChIKey: BLZSRIYYOIZLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl pentanoate
• IUPAC Traditional name: ethenyl pentanoate
• Synonyms: VINYL n-VALERATE

Database IDs

• CAS Number: 5873-43-8
• PubChem SID: 162090795
• PubChem CID: 62497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.016896
• LogD (pH = 7.4): 2.016896
• Log P: 2.016896
• Molar Refractivity: 34.9339 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: 132°C