2-Phenylethyl propionate
PubChem CID: 31225
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| Compound Synonyms | 2-Phenylethyl propionate, 122-70-3, Phenethyl propionate, Propanoic acid, 2-phenylethyl ester, 2-Phenylethyl propanoate, Phenylethyl propionate, 2-Phenethyl propionate, Benzylcarbinyl propionate, EcoPCO ACU, Phenethyl alcohol, propionate, PROPIONIC ACID, PHENETHYL ESTER, Phenethyl popanoate, Japanese Beetle Bait, 2-Phenethylpropionate, Caswell No. 655D, FEMA No. 2867, NSC-404457, Phenethyl propanoate, ENT 18544, phenyl ethyl propionate, HSDB 7428, UNII-9VFI60EUHW, EINECS 204-567-7, MFCD00027008, EPA Pesticide Chemical Code 102601, NSC 404457, BRN 2097455, phenylethyl propanoate, DTXSID6035156, AI3-18544, Phenylethanol propanoate, Phenylethyl n-propionate, Propionic acid, 2-phenylethyl ester, 2-Phenyl ethyl propanoate, 9VFI60EUHW, 2-Phenylethanol, propanoate, DTXCID4015156, FEMA 2867, PHENETHYL PROPIONATE [FHFI], PHENETHYL PROPIONATE [HSDB], 3-06-00-01709 (Beilstein Handbook Reference), PHENYL ETHYL PROPIONATE [FCC], Phenethyl propionate (natural), beta-Phenylethyl propionate, Propionic Acid 2-Phenylethyl Ester, 2Phenethylpropionate, 2Phenethyl propionate, 2-Phenylethylpropionate, 2Phenylethyl propanoate, beta -phenylethyl propionate, WLN: 2VO2R, 2-Phenylethyl propanoic acid, .beta.-Phenylethyl propionate, SCHEMBL114088, Propionic Acid Phenethyl Ester, CHEMBL1867360, CHEBI:173825, Propanoic acid, 2phenylethyl ester, AAA12270, Phenethyl propionate, >=98%, FG, Tox21_300974, NSC404457, AKOS024319073, USEPA/OPP Pesticide Code: 102601, NCGC00164415-01, NCGC00164415-02, NCGC00254876-01, AS-62125, CAS-122-70-3, SY049056, DB-041682, CS-0152637, NS00003358, P1823, D71192, Q4596915, PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2, PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2, 204-567-7 |
|---|---|
| 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 | CCC=O)OCCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Found in guava Pisidium guajava, cheeses, peanut and brandy. Food flavour |
| 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 |
| Uniprot Id | P11473, Q75NA5, P10275, Q16236, P04792, P19838, P05412 |
| Iupac Name | 2-phenylethyl propanoate |
| 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 | HVGZQCSMLUDISR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.878 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.591 |
| Synonyms | &beta, -phenylethyl propionate, 2-Phenethyl propionate, 2-Phenethylpropionate, 2-Phenyl ethyl propanoate, 2-Phenylethanol, propanoate, 2-Phenylethyl propanoate, 2-Phenylethyl propionate, Benzylcarbinyl propionate, beta -Phenylethyl propionate, Beta-phenylethyl propionate, Ecopco acu, FEMA 2867, Japanese beetle bait, Phenethyl alcohol, propionate, Phenethyl popanoate, Phenethyl propanoate, Phenethyl propionate, Phenylethanol propanoate, Phenylethyl n-propionate, Phenylethyl propanoate, Phenylethyl propionate, Propanoic acid, 2-phenylethyl ester, PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2, Propionic acid, 2-phenylethyl ester, Propionic acid, phenethyl ester, 2-Phenylethyl propanoic acid, beta-Phenylethyl propionate, ecopco Acu, Phenylethyl N-propionate, PROPANOIC ACID,3-(ethyl,2-phenyl) ester MFC11 H14 O2, 2-phenylethyl propionate, 2-phenylethylpropionate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Phenylethyl propionate |
| 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 | -2.701670661538462 |
| Inchi | InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
| Smiles | CCC(=O)OCCC1=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 Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698835 - 2. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714 - 3. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640 - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128