1-Phenyl-2-butanone
PubChem CID: 13879
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| 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 |
| Heavy Atom Count | 11.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylbutan-2-one |
| Nih Violation | False |
| Class | Benzene and substituted derivatives |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Is Pains | False |
| Molecular Formula | C10H12O |
| 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 |
| Compound Name | 1-Phenyl-2-butanone |
| Kingdom | Organic compounds |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all