| Canonical Smiles | CCC(=O)OC1=CC=C(C=C1)OC(=O)CC |
|---|---|
| IUPAC Name | (4-propanoyloxyphenyl) propanoate |
| InChIKey | HGXJNYNUTHMEOS-UHFFFAOYSA-N |
| INCHI | 1S/C12H14O4/c1-3-11(13)15-9-5-7-10(8-6-9)16-12(14)4-2/h5-8H,3-4H2,1-2H3 |
| Isomeric SMILES | CCC(=O)OC1=CC=C(C=C1)OC(=O)CC |
| PubChem CID | 244294 |
| Molecular Weight | 222.24 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | Phenoxy compounds Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
| External Descriptors | Not available |
| Molecular Weight | 222.240 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 222.089 Da |
| Monoisotopic Mass | 222.089 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 215.000 |
| 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 |
