2-butyl-2-ethyl-5-methylhexa-3,4-dienal

• ChemBase ID: 108808
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CCCCC(CC)(C=O)C=C=C(C)C
• Canonical SMILES: CCCCC(C=C=C(C)C)(C=O)CC
• InChI: InChI=1S/C13H22O/c1-5-7-9-13(6-2,11-14)10-8-12(3)4/h10-11H,5-7,9H2,1-4H3
• InChIKey: DQEUSQNLDFHEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-2-ethyl-5-methylhexa-3,4-dienal
• IUPAC Traditional name: 2-butyl-2-ethyl-5-methylhexa-3,4-dienal
• Synonyms: 2-BUTYL-2-ETHYL-5-METHYL-3,4-HEXADIENAL

Database IDs

• CAS Number: 23739-80-2
• PubChem SID: 162094349
• PubChem CID: 252498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.203348
• LogD (pH = 7.4): 4.203348
• Log P: 4.203348
• Molar Refractivity: 62.707 cm^3
• Polarizability: 23.983326 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05208802

MP Biomedicals Rare Chemical collection