2,6-dimethylcyclohex-2-ene-1-carbaldehyde

• ChemBase ID: 246768
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1(=CCCC(C1C=O)C)C
• Canonical SMILES: O=CC1C(C)CCC=C1C
• InChI: InChI=1S/C9H14O/c1-7-4-3-5-8(2)9(7)6-10/h4,6,8-9H,3,5H2,1-2H3
• InChIKey: ZTNFZIHZMITMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylcyclohex-2-ene-1-carbaldehyde
• IUPAC Traditional name: 2,6-dimethylcyclohex-2-ene-1-carbaldehyde
• Synonyms: 2,6-dimethylcyclohex-2-ene-1-carbaldehyde

Database IDs

• MDL Number: MFCD00221550
• PubChem SID: 164302678
• PubChem CID: 107104

CALCULATED PROPERTIES

• Acid pKa: 17.934717
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8999989
• LogD (pH = 7.4): 1.8999989
• Log P: 1.8999989
• Molar Refractivity: 42.8677 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%