2-ethylhex-2-enal

• ChemBase ID: 109397
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCC/C=C(/CC)\C=O
• Canonical SMILES: CCC/C=C(\C=O)/CC
• InChI: InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3
• InChIKey: PYLMCYQHBRSDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhex-2-enal
• IUPAC Traditional name: 2-ethyl-2-hexenal
• Synonyms: 2-ETHYL-2-HEXEN-1-AL

Database IDs

• CAS Number: 645-62-5
• EC Number: 211-448-3
• PubChem SID: 162089308
• PubChem CID: 10997035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4902225
• LogD (pH = 7.4): 2.4902225
• Log P: 2.4902225
• Molar Refractivity: 40.1996 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C
• Boiling Point: 177°C
• Density: 0.85 g/ml

Safety Information

• RTECS: MP6300000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36
• Safety Statements: S:26