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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Acetophenone
Acetophenone synonyms
Methyl phenyl ketone; AI3-00575; ACETOPHENONE; Acetylbenzol; Benzoyl methide; 1-Phenyl-1-ethanone; Hypnone; USAF EK-496; RCRA waste no. U004; RCRA waste number U004; Acetofenon [Czech]
Graphical representations:
View large 3D structure
Molecular Formula: C8H8O
Natural Isotopic Abundance Mass: 120.1485200000
Mono-Isotopic Molecular Masses:
- C12N14: 120.057514879
- C13N14: 128.084353581
- C12N15: 120.057514879
- C13N15: 128.084353581
InChI string: InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
IUPAC: 1-phenylethanone
PubChem Compound (CID): 7410KEGG Compound ID: C07113
ChemIDplus: 000098862
CAS Registry number: 98-86-2
EINECS: 202-708-7
CCRIS: 1341
HSDB: 969
FEMA No.: 2009
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)