1-phenyl(1-13C)propan-2-one

• ChemBase ID: 136022
• Molecular Formular: C9H10O
• Molecular Mass: 135.16775484
• Monoisotopic Mass: 135.07651978
• SMILES: CC(=O)[13CH2]c1ccccc1
• Canonical SMILES: CC(=O)[13CH2]c1ccccc1
• InChI: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i7+1
• InChIKey: QCCDLTOVEPVEJK-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl(1-^1^3C)propan-2-one
• IUPAC Traditional name: 1-phenyl(1-^1^3C)propan-2-one
• Synonyms: 1-Phenyl-2-propanone-1-13C; 1-苯基-2-丙酮-1-13C

Database IDs

• MDL Number: MFCD08702830
• PubChem SID: 162230293
• PubChem CID: 66995575

CALCULATED PROPERTIES

• Acid pKa: 15.918528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9406196
• LogD (pH = 7.4): 1.9406196
• Log P: 1.9406196
• Molar Refractivity: 40.9167 cm^3
• Polarizability: 15.938467 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 194 °F; 90 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.17 by atom % calculation
• Linear Formula: C6H513CH2COCH3

DETAILS

Sigma Aldrich - 603821

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.