2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde

• ChemBase ID: 165169
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1CC=C(C(C1(C)C)C=O)C
• Canonical SMILES: O=CC1C(=CCCC1(C)C)C
• InChI: InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3
• InChIKey: ZVZRJSHOOULAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
• IUPAC Traditional name: 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
• Synonyms: 2,6,6-Trimethyl-cyclohex-2-enecarbaldehyde; α-Cyclocitral

Database IDs

• CAS Number: 432-24-6
• PubChem SID: 162259302
• PubChem CID: 94143

CALCULATED PROPERTIES

• Acid pKa: 18.44796
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.200046
• LogD (pH = 7.4): 2.200046
• Log P: 2.200046
• Molar Refractivity: 47.3428 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Boiling Point: 78-81°C/5.4Torr

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere