Ethanone, 1-[4-[(3-methyl-2-butenyl)oxy]phenyl]-
PubChem CID: 10679712
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| Compound Synonyms | Ethanone, 1-[4-[(3-methyl-2-butenyl)oxy]phenyl]-, 56074-71-6, SCHEMBL3895936, DTXSID00443397, AKOS000202718, 4-(3-Methyl-2-butenoxy)-acetophenone |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XOZOYJQWZNNARY-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | Ethanone, 1-[4-[(3-methyl-2-butenyl)oxy]phenyl]- |
| Description | 4-(3-methyl-2-butenoxy)-acetophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(3-methyl-2-butenoxy)-acetophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-(3-methyl-2-butenoxy)-acetophenone can be found in lemon, which makes 4-(3-methyl-2-butenoxy)-acetophenone a potential biomarker for the consumption of this food product. |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-(3-methylbut-2-enoxy)phenyl]ethanone |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3 |
| Smiles | CC(=CCOC1=CC=C(C=C1)C(=O)C)C |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H16O2 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all