prop-2-en-1-yl formate

• ChemBase ID: 107366
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C=CCOC=O
• Canonical SMILES: C=CCOC=O
• InChI: InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2
• InChIKey: ZHHZHHSFKCANOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl formate
• IUPAC Traditional name: formic acid, 2-propenyl ester
• Synonyms: ALLYL FORMATE

Database IDs

• CAS Number: 1838-59-1
• EC Number: 217-413-9
• PubChem SID: 162094064
• PubChem CID: 61278

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.60509944
• LogD (pH = 7.4): 0.60509944
• Log P: 0.60509944
• Molar Refractivity: 22.085 cm^3
• Polarizability: 8.640089 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C
• Density: 0.948 g/ml

Safety Information

• RTECS: LQ9800000
• European Hazard Symbols: Flammable (F); Toxic (T)
• Risk Statements: R:11-25
• Safety Statements: S:16-28-29-36/37/39-45

DETAILS

MP Biomedicals - 05203448

MP Biomedicals Rare Chemical collection