(1R,5S)-bicyclo[3.2.0]hept-2-en-6-one

• ChemBase ID: 156436
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: C1C=C[C@@H]2[C@H]1C(=O)C2
• Canonical SMILES: O=C1C[C@H]2[C@@H]1CC=C2
• InChI: InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1
• InChIKey: LNLLHUHPGPKRBM-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-bicyclo[3.2.0]hept-2-en-6-one
• IUPAC Traditional name: (1R,5S)-bicyclo[3.2.0]hept-2-en-6-one
• Synonyms: (1R,5S)-(+)-cis-Bicyclo[3.2.0]hept-2-en-6-one; (±)-cis-Bicyclo[3.2.0]hept-2-en-6-one; (1R,5S)-(+)-顺式-双环[3.2.0]庚-2-烯-6-酮; (±)-顺式-双环[3.2.0]庚-2-烯-6-酮

Database IDs

• CAS Number: 71155-05-0; 13173-09-6
• MDL Number: MFCD06798168; MFCD07370111
• PubChem SID: 24885267; 24847448; 162250574
• PubChem CID: 7472015

CALCULATED PROPERTIES

• Acid pKa: 19.866465
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0479834
• LogD (pH = 7.4): 1.0479834
• Log P: 1.0479834
• Molar Refractivity: 32.0839 cm^3
• Polarizability: 11.994714 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-160 °C(lit.)
• Density: 1.025 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4820(lit.); n20/D 1.483

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-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: ≥98.0%; ≥98.0% (GC); ≥98.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C7H8O

DETAILS

Sigma Aldrich - 12108

Packaging
10, 50 g in glass bottle