1-Phenyl-2-butanone
PubChem CID: 13879
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Phenylbutan-2-one, 1-PHENYL-2-BUTANONE, 1007-32-5, Benzyl ethyl ketone, 2-Butanone, 1-phenyl-, ethyl benzyl ketone, UNII-1AKG6904VP, 1AKG6904VP, 1-phenyl-butan-2-one, EINECS 213-752-1, MFCD00009315, NSC 133447, NSC-133447, DTXSID60143462, 2-Butanone, phenyl-, phenylbutanone, 1-(phenyl)-butanone, SCHEMBL43241, 1-Phenyl-2-butanone, 98%, DTXCID8065953, ALBB-022774, NSC133447, AKOS009031193, SY013451, CS-0112591, NS00015529, P0971, EN300-21394, Q27252157 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | GKDLTXYXODKDEA-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-Phenyl-2-butanone, 1-Phenylbutan-2-one, 2-Butanone, 1-phenyl-, Benzedrex hydrochloride, Benzyl ethyl ketone |
| Heavy Atom Count | 11.0 |
| Compound Name | 1-Phenyl-2-butanone |
| Kingdom | Organic compounds |
| Description | Benzyl ethyl ketone, also known as 1-phenyl-2-butanone, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl ethyl ketone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Benzyl ethyl ketone can be found in tea, which makes benzyl ethyl ketone a potential biomarker for the consumption of this food product. |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylbutan-2-one |
| Total Atom Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Benzene and substituted derivatives |
| Inchi | InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| Smiles | CCC(=O)CC1=CC=CC=C1 |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Molecular Formula | C10H12O |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all