1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 293971
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC1=C(C)CC(C)(C=O)CC1
• Canonical SMILES: O=CC1(C)CCC(=C(C1)C)C
• InChI: InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3
• InChIKey: HPPUQZZCHCEJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: 1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
• Synonyms: 1,3,4-Trimethylcyclohex-3-enecarbaldehyde

Database IDs

• CAS Number: 40702-26-9
• PubChem SID: 180679502
• PubChem CID: 38621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4123554
• LogD (pH = 7.4): 2.4123554
• Log P: 2.4123554
• Molar Refractivity: 47.1021 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%