2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde

• ChemBase ID: 12659
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1=C(C(C(C1)CC=O)(C)C)C
• Canonical SMILES: O=CCC1CC=C(C1(C)C)C
• InChI: InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3
• InChIKey: OGCGGWYLHSJRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde
• IUPAC Traditional name: campholenic aldehyde
• Synonyms: Campholenaldehyde; (2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehyde; (2,2,3-Trimethyl-cyclopent-3-enyl)-acetaldehyde

Database IDs

• CAS Number: 91819-58-8
• MDL Number: MFCD00043850
• PubChem SID: 160975966
• PubChem CID: 98497

CALCULATED PROPERTIES

• Acid pKa: 15.072618
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9440789
• LogD (pH = 7.4): 1.9440789
• Log P: 1.9440789
• Molar Refractivity: 47.3169 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173°C
• Density: 0.893
• Refractive Index: 1.459

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false