cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 145649
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1CCC(=CC1)C=O
• Canonical SMILES: O=CC1=CCCCC1
• InChI: InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h4,6H,1-3,5H2
• InChIKey: OANSOJSBHVENEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: cyclohex-1-ene-1-carbaldehyde
• Synonyms: 1-Cyclohexene-1-carboxaldehyde; 1-环己烯-1-甲醛

Database IDs

• CAS Number: 1192-88-7
• MDL Number: MFCD00674109
• PubChem SID: 24870379; 162239853
• PubChem CID: 5184540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5819279
• LogD (pH = 7.4): 1.5819279
• Log P: 1.5819279
• Molar Refractivity: 33.7964 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61 °C/10 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.966 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H9CHO

DETAILS

Sigma Aldrich - 467030

Packaging
1, 5 g in glass bottle