Benzyl valerate
PubChem CID: 82584
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| Compound Synonyms | Benzyl valerate, Benzyl pentanoate, 10361-39-4, Benzyl n-valerate, Pentanoic acid, phenylmethyl ester, Valeric acid, benzyl ester, Benzyanyl, Benzyl valerianate, Phenylmethyl valerate, Phenylmethyl pentanoate, UNII-0195831F8E, EINECS 233-789-7, AI3-02946, 0195831F8E, DTXSID6065052, benzylvalerianat, Benzylpentanoate, Benzyl valeric acid, MFCD00053798, pentanoic acid benzyl ester, SCHEMBL133636, DTXCID5032818, AS-78298, CS-0160239, NS00012013, D81803, Q27231417, 233-789-7 |
|---|---|
| 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 | CCCCC=O)OCcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl pentanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZJCDVRXBOPXSQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.513 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.889 |
| Synonyms | benzyl pentanoate, benzyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl valerate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0699424571428575 |
| Inchi | InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 |
| Smiles | CCCCC(=O)OCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 4. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 6. Outgoing r'ship
FOUND_INto/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699121 - 7. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212