1-(2H5)phenylethan-1-one

• ChemBase ID: 138888
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: c1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)phenylethan-1-one
• IUPAC Traditional name: 1-(^2H₅)phenylethanone
• Synonyms: Acetophenone-2′,3′,4′,5′,6′-d5; Acetophenone-(phenyl-d5); 1-Phenylethanone-d5; 1-Feniletanone-d5; 1-(Phenyl-d5)-1-ethanone; 1-(Phenyl-d5)ethanone; Acetophenon-d5; Acetylbenzene-d5; Hypnon-d5; Hypnone-d5; Methyl (Phenyl-d5) Ketone; NSC 7635-d5; NSC 98542-d5; (Phenyl-d5) Methyl Ketone; Acetophenone-d5; 苯乙酮(苯基)-d5; 苯乙酮-2′,3′,4′,5′,6′-d5

Database IDs

• CAS Number: 28077-64-7
• MDL Number: MFCD00064446
• PubChem SID: 162233139; 24859192
• PubChem CID: 11457690

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: 14.098033 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Liquid
• Melting Point: 19-20 °C(lit.)
• Boiling Point: 202 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.073 g/mL at 25 °C
• Refractive Index: n20/D 1.5335(lit.)
• Mass Shift: M+5

Safety Information

• Storage Condition: Refrigerator
• 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 % D
• Mol. Weight: mol wt 125.13 by atom % calculation
• Linear Formula: C6D5COCH3

DETAILS

Sigma Aldrich - 319856

Packaging
5 g 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.

Toronto Research Chemicals - A164017

Deuterium labelled form of acetophenone, a reagent used in the production of fragrances and resin polymers.

REFERENCES

• Perez, D., et al.; Bioorg. Med. Chem., 17, 6914 (2009)
• Giet, J., et al.: J. Agric. Food Chem., 57, 6787 (2009)
• Dimoula, K., et al.: Biotechnol. J., 4, 712 (2009)