6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

• ChemBase ID: 122844
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: c12C(=O)CCCCc1cccc2
• Canonical SMILES: O=C1CCCCc2c1cccc2
• InChI: InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
• InChIKey: KWHUHTFXMNQHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
• IUPAC Traditional name: 6,7,8,9-tetrahydrobenzo[7]annulen-5-one
• Synonyms: 6,7,8,9-Tetrahydro-5-benzocycloheptenone; 1-Benzosuberone; 6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one; 6,7,8,9-四氢-5-苯并环庚烯酮; 1-苯并环庚酮

Database IDs

• CAS Number: 826-73-3
• EC Number: 212-558-4
• MDL Number: MFCD00004144
• Beilstein Number: 636823
• PubChem SID: 162217197; 24847808; 24891557
• PubChem CID: 70003

CALCULATED PROPERTIES

• Acid pKa: 17.171062
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7256932
• LogD (pH = 7.4): 2.7256932
• Log P: 2.7256932
• Molar Refractivity: 48.9277 cm^3
• Polarizability: 18.792778 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1 - 1°C
• Boiling Point: 270 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.071 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.564(lit.); n20/D 1.565
• Hydrophobicity(logP): 2.684

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥96.0% (GC); 95%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C11H12O

DETAILS

Sigma Aldrich - B10587

Packaging
5, 25 g in glass bottle