Propyl phenylacetate
PubChem CID: 221641
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| Compound Synonyms | Propyl phenylacetate, propyl 2-phenylacetate, 4606-15-9, Benzeneacetic acid, propyl ester, Propyl benzeneacetate, n-PROPYL PHENYLACETATE, Acetic acid, phenyl-, propyl ester, Phenylacetic acid propyl ester, Propyl alpha-toluate, FEMA No. 2955, UNII-597S2W2M87, FEMA 2955, NSC 6579, NSC-6579, EINECS 225-012-5, 597S2W2M87, AI3-22217, DTXSID9063534, PROPYL PHENYLACETATE [FHFI], Acetic acid, phenyl-, propyl ester (8CI), phenyl propyl acetate, n-Propyl-alpha-toluate, SCHEMBL650649, DTXCID9040471, NSC6579, CHEBI:173834, BCP32510, EAA60615, AKOS008947831, NS00013166, A12538, Q27261676, 225-012-5, Benzeneacetic acid, propyl ester, n-Propyl-(c) paragraph sign-toluate, 2-Phenylacetic acid propyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCOC=O)Ccccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl 2-phenylacetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXXFZZLGPFNITM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.112 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.932 |
| Synonyms | Acetic acid, phenyl-, propyl ester, Acetic acid, phenyl-, propyl ester (8CI), Benzeneacetic acid, propyl ester, FEMA 2955, N-propyl phenylacetate, N-propyl-alpha-toluate, Phenylacetic acid propyl ester, Propyl alpha-toluate, Propyl benzeneacetate, Propyl phenylacetate, Propyl phenylacetic acid, Acetic acid, phenyl-, propyl ester (8ci), N-Propyl phenylacetate, N-Propyl-alpha-toluate, Propyl 2-phenylacetic acid, propyl phenylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl phenylacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.7268706615384612 |
| Inchi | InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
| Smiles | CCCOC(=O)CC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204 - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all