m-Ethylphenyl acetate
PubChem CID: 76462
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| Compound Synonyms | 3056-60-8, m-Ethylphenyl acetate, (3-ethylphenyl) acetate, 3-Ethylphenyl acetate, Phenol, m-ethyl-, acetate (8CI), Phenol, m-ethyl-, acetate, Phenol, 3-ethyl-, acetate, Phenol, 3-ethyl-, 1-acetate, 3-ethyl-phenyl acetate, NSC 6706, (3-Ethylphenyl)acetate, starbld0035913, AI3-17538, 3-Ethylphenyl acetate #, CHEMBL499298, SCHEMBL3339215, Acetic acid 3-ethylphenyl ester, DTXSID70184649, NSC6706, NSC-6706, AKOS040753522 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-ethylphenyl) acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAGKFSYVRVNAND-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 3.0 |
| Compound Name | m-Ethylphenyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5735648 |
| Inchi | InChI=1S/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h4-7H,3H2,1-2H3 |
| Smiles | CCC1=CC(=CC=C1)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients