Benzyl isovalerate
PubChem CID: 7651
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| Compound Synonyms | Benzyl isovalerate, Benzyl 3-methylbutanoate, 103-38-8, Benzyl isopentanoate, Butanoic acid, 3-methyl-, phenylmethyl ester, Benzyl 3-methylbutyrate, Benzyl isovalerianate, Benzyl 3-methyl butyrate, ISOVALERIC ACID, BENZYL ESTER, Phenylmethyl 3-methylbutanoate, Isopropyl acetic acid, benzyl ester, Isopentanoic acid, phenylmethyl ester, FEMA No. 2152, Benzyl isovalerate (natural), NSC 46124, Butanoic acid, 3-methyl-, phenylethyl ester, Phenylmethyl isovalerate, UNII-87UKH01DMA, EINECS 203-106-7, 87UKH01DMA, BRN 2503435, DTXSID1047603, AI3-02953, NSC-46124, BENZYL ISOVALERATE [FCC], DTXCID9027603, FEMA 2152, Phenyl methyl 3-methyl butanoate, BENZYL ISOVALERATE [FHFI], Phenylmethyl (benzyl) isovalerate, Isovaleric acid-benzyl ester, MFCD00048348, Benzyl 3-methylbutanoic acid, SCHEMBL111390, WLN: 1Y1&1VO1R, Butanoic acid, phenylethyl ester, CHEMBL3184059, 3-methylbutyric acid benzyl ester, CHEBI:179904, NSC46124, Tox21_302504, AKOS024437454, 3-methylbutanoic acid phenylmethyl ester, Benzyl isovalerate, >=98%, FCC, FG, NCGC00256892-01, AS-58238, CAS-103-38-8, DB-040448, B6099, CS-0273910, NS00012007, D95343, Q27269851, Z18259706, 203-106-7 |
|---|---|
| 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 | CCCC=O)OCcccccc6))))))))))C |
| 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 | 169.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVJKZICIMIWFCP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.583 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.229 |
| Synonyms | Benzyl 3-methylbutanoic acid, Benzyl 3-methyl butyrate, Benzyl 3-methylbutyrate, Benzyl isopentanoate, Benzyl isovalerate, Benzyl isovalerianate, Butanoic acid, 3-methyl-, phenylethyl ester, Butanoic acid, 3-methyl-, phenylmethyl ester, FEMA 2152, Isopentanoic acid, phenylmethyl ester, Isopropyl acetic acid, benzyl ester, Isovaleric acid, benzyl ester, Phenyl methyl 3-methyl butanoate, Phenylmethyl (benzyl) isovalerate, Phenylmethyl 3-methylbutanoate, benzyl isovalerate, benzyl3-methyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl isovalerate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0729424571428567 |
| Inchi | InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(C)CC(=O)OCC1=CC=CC=C1 |
| Nring | 1.0 |
| 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 Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3291 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 6. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 7. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 8. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 9. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878 - 10. Outgoing r'ship
FOUND_INto/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700897 - 11. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275 - 12. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4