2,4-dimethylcyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 147747
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CC1C=C(CCC1C=O)C
• Canonical SMILES: CC1C=C(C)CCC1C=O
• InChI: InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3
• InChIKey: MZZRKEIUNOYYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylcyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: 2,4-dimethylcyclohex-3-ene-1-carbaldehyde
• Synonyms: 2,4-Dimethyl-3-cyclohexenecarboxaldehyde; 2,4-二甲基-3-环己烯-1-甲醛

Database IDs

• CAS Number: 68039-49-6
• EC Number: 268-264-1
• MDL Number: MFCD00169841
• PubChem SID: 162241930; 24902070
• PubChem CID: 93375

CALCULATED PROPERTIES

• Acid pKa: 16.857649
• 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: 150.8 °F; 66 °C
• Density: 0.933 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%
• Linear Formula: (CH3)2C6H7CHO

DETAILS

Sigma Aldrich - W513806

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