3,5-dimethylcyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 147748
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CC1CC(CC(=C1)C)C=O
• Canonical SMILES: O=CC1CC(C)C=C(C1)C
• InChI: InChI=1S/C9H14O/c1-7-3-8(2)5-9(4-7)6-10/h3,6-7,9H,4-5H2,1-2H3
• InChIKey: ZHDQGHCZWWDMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylcyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: 3,5-dimethylcyclohex-3-ene-1-carbaldehyde
• Synonyms: Trivertal; 3,5-二甲基-3-环己烯-1-甲醛

Database IDs

• CAS Number: 27939-60-2
• EC Number: 248-742-6
• MDL Number: MFCD00083567
• PubChem SID: 162241931; 24902100
• PubChem CID: 97854

CALCULATED PROPERTIES

• Acid pKa: 16.12264
• 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

• Boiling Point: 196 °C(lit.)
• Flash Point: 151 °C; 303.8 °F
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• German water hazard class: 2

Product Information

• Purity: ≥98%
• Biological Source: from synthetic
• Origin: China origin
• Empirical Formula (Hill Notation): C9H14O

DETAILS

Sigma Aldrich - W524409

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum