| Canonical Smiles | CCOC(=O)C1=CC=CC(=C1)C(=O)C(C)(C)C |
|---|---|
| IUPAC Name | ethyl 3-(2,2-dimethylpropanoyl)benzoate |
| InChIKey | VCNUGYOFSASOOQ-UHFFFAOYSA-N |
| INCHI | 1S/C14H18O3/c1-5-17-13(16)11-8-6-7-10(9-11)12(15)14(2,3)4/h6-9H,5H2,1-4H3 |
| Isomeric SMILES | CCOC(=O)C1=CC=CC(=C1)C(=O)C(C)(C)C |
| PubChem CID | 24724068 |
| Molecular Weight | 234.295 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Benzoic acid esters Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Benzoate ester - Phenylpropane - Benzoic acid or derivatives - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 234.290 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 234.126 Da |
| Monoisotopic Mass | 234.126 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 288.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
