1-phenyl(1,2-13C2)ethan-1-one

• ChemBase ID: 139100
• Molecular Formular: C8H8O
• Molecular Mass: 122.13382968
• Monoisotopic Mass: 122.06422455
• SMILES: [13CH3][13C](=O)c1ccccc1
• Canonical SMILES: [13CH3][13C](=O)c1ccccc1
• InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1+1,7+1
• InChIKey: KWOLFJPFCHCOCG-SPBYTNOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl(1,2-^1^3C₂)ethan-1-one
• IUPAC Traditional name: 1-phenyl(1,2-^1^3C₂)ethanone
• Synonyms: Acetophenone-1,2-13C2; Acetophenone-α,β-13C2; 苯乙酮-1,2-13C2; 苯乙酮-α,β-13C2

Database IDs

• CAS Number: 190314-15-9
• MDL Number: MFCD00083868
• PubChem SID: 24872313; 162233350
• PubChem CID: 16213368

CALCULATED PROPERTIES

• Acid pKa: 16.099924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5308933
• LogD (pH = 7.4): 1.5308933
• Log P: 1.5308933
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 14.072966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.)
• Boiling Point: 202 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.047 g/mL at 25 °C
• Refractive Index: n20/D 1.5325(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 122.13 by atom % calculation
• Linear Formula: C6H513CO13CH3

DETAILS

Sigma Aldrich - 487872

Packaging
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.