Benzyl propionate
PubChem CID: 31219
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| Compound Synonyms | BENZYL PROPIONATE, 122-63-4, Benzyl propanoate, Propanoic acid, phenylmethyl ester, Propionic acid, benzyl ester, Propionic Acid Benzyl Ester, Phenylmethyl propanoate, Phenylmethyl propionate, Benzyl propionate (natrual), FEMA No. 2150, Benzyl n-propionate, enzyl n-propionate, EINECS 204-559-3, NSC 46100, DTXSID4044791, UNII-307DN1208L, AI3-02952, FEMA 2150, MFCD00027003, NSC-46100, 307DN1208L, Propionic acid-benzyl ester, BENZYL PROPIONATE [FCC], BENZYL PROPIONATE [FHFI], DTXCID2024791, Propionic acid, benzyl ester (6CI,7CI,8CI), EC 204-559-3, benzyl propanate, benzyl propionic acid, Benzyl propanoic acid, propanoic acid benzyl ester, SCHEMBL111605, CHEMBL3185609, CHEBI:180401, Benzyl propionate, >=98%, FCC, NSC46100, Tox21_301783, Benzyl propionate, analytical standard, AKOS005206945, DS-6366, Benzyl propionate, >=98%, FCC, FG, NCGC00256011-01, AC-17034, CAS-122-63-4, CS-0017193, NS00005488, P0501, Benzyl propionate, natural, >=98%, FCC, FG, E80882, Q10869281, 204-559-3, Propionic acid, benzyl ester (6CI,7CI,8CI), Benzyl propanoate, Benzyl propionate, NSC 46100, Phenylmethyl propanoate |
|---|---|
| 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)OCcccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used in fruit flavourings. Benzyl propionate is found in muskmelon. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl propanoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VHOMAPWVLKRQAZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | Benzyl n-propionate, Benzyl propanoate, Benzyl propionate, Benzyl propionate (natrual), Enzyl n-propionate, FEMA 2150, Phenylmethyl propanoate, Phenylmethyl propionate, Propanoic acid, phenylmethyl ester, Propionic acid, benzyl ester, Propionic acid, benzyl ester (6CI,7CI,8CI), Benzyl propionic acid, Benzyl N-propionate, Enzyl N-propionate, Propionic acid, benzyl ester (6ci,7ci,8ci), Benzyl propanoic acid, benzyl propanate, benzyl propionate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl propionate |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| 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 |
| Inchi | InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| Smiles | CCC(=O)OCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 3. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895210 - 4. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212