cyclohept-2-en-1-one

• ChemBase ID: 145794
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1CCC(=O)C=CC1
• Canonical SMILES: O=C1CCCCC=C1
• InChI: InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
• InChIKey: WZCRDVTWUYLPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohept-2-en-1-one
• IUPAC Traditional name: cyclohept-2-en-1-one
• Synonyms: cyclohept-2-en-1-one; 2-Cyclohepten-1-one; NSC 155333; Tropilene; 2-Cycloheptenone; 2-Cyclohepten-1-one; 2-环庚烯-1-酮

Database IDs

• CAS Number: 1121-66-0
• EC Number: 214-334-1
• MDL Number: MFCD00004157
• PubChem SID: 24849886; 162239996
• PubChem CID: 70723

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.539766
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9305865
• LogD (pH = 7.4): 1.9305865
• Log P: 1.9305865
• Molar Refractivity: 33.9417 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Flash Point: 154.4 °F; 68 °C
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)
• Hydrophobicity(logP): 1.09

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 80%; 95%
• Grade: technical grade
• Linear Formula: C7H10(=O)

DETAILS

Sigma Aldrich - 160687

Packaging
2.5, 10 g in glass bottle

Toronto Research Chemicals - C987860

A cycloheptenone derivative, a key intermediate for the synthesis of perhydroazulene terpenoids.

REFERENCES

• Byron, P.R., et al.: J. Pharm. Sci., 69, 527 (1980)