1-[(1,2,3,4,5,6-13C6)phenyl]ethan-1-one

• ChemBase ID: 135060
• Molecular Formular: C8H8O
• Molecular Mass: 126.10444903
• Monoisotopic Mass: 126.0776439
• SMILES: CC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i2+1,3+1,4+1,5+1,6+1,8+1
• InChIKey: KWOLFJPFCHCOCG-OLGKHRKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2,3,4,5,6-^1^3C₆)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(1,2,3,4,5,6-^1^3C₆)phenyl]ethanone
• Synonyms: Acetophenone-(ring-13C6); 苯乙酮-环-13C6

Database IDs

• CAS Number: 125770-94-7
• MDL Number: MFCD04118198
• PubChem SID: 162229335
• PubChem CID: 12196842

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: 179.6 °F; 82 °C
• Density: 1.081 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 126.05 by atom % calculation
• Linear Formula: 13C6H5COCH3

DETAILS

Sigma Aldrich - 606405

Packaging
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.