Phenethyl isovalerate
PubChem CID: 8792
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| Compound Synonyms | 140-26-1, Phenethyl isovalerate, Phenylethyl isovalerate, 2-Phenylethyl 3-methylbutanoate, 2-Phenylethyl isovalerate, Butanoic acid, 3-methyl-, 2-phenylethyl ester, ISOVALERIC ACID, PHENETHYL ESTER, Phenylethyl 3-methylbutyrate, phenethyl 3-methylbutanoate, Phenethyl isovalerianate, Benzylcarbinyl isovalerate, 2-Phenylethyl 3-methylbutirate, Phenethyl 3-methylbutyrate, Benzylcarbinyl isopentanoate, FEMA No. 2871, Benzylcarbinyl 3-methylbutanoate, .beta.-Phenylethyl isovalerate, Phenethyl isovalerate (natural), 2-phenylethyl isopentanoate, beta-Phenylethyl isovalerate, EINECS 205-406-3, UNII-K86JE60K0L, NSC 21899, Benzyl carbinyl isovalerianate, BRN 2504902, K86JE60K0L, Phenyl ethyl 3-methyl-butanoate, Phenethyl isopentanoate, AI3-30606, FEMA 2871, Phenylethyl iso-valerate, NSC-21899, DTXSID2059693, PHENETHYL ISOVALERATE [FCC], 4-06-00-03074 (Beilstein Handbook Reference), PHENETHYL ISOVALERATE [FHFI], 3-methylbutanoic acid 2-phenylethyl ester, Isovaleric Acid Phenethyl Ester, MFCD00044322, 1-phenethyl isovalerate, I2-Phenylethyl isovalerate, beta -phenylethyl isovalerate, Phenylethyl 3-methylbutanoate, SCHEMBL114173, 2-phenylethyl 3-methylbutyrate, DTXCID3034539, NSC21899, 2-Phenylethyl 3-methylbutanoic acid, Isovaleric Acid 2-Phenylethyl Ester, AKOS015960577, 3-methylbutanoic acid phenylethyl ester, AS-66810, Phenethyl isovalerate, >=98%, FCC, FG, DB-042513, Butanoic acid,3-methyl-,2-phenylethyl ester, CS-0154251, NS00013119, P2009, E75829, Q11066026, 205-406-3 |
|---|---|
| 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)OCCcccccc6)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Food flavour. Found in mint oils, alcoholic beverages and other sources |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.185 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.787 |
| Synonyms | &beta, -phenylethyl isovalerate, 2-Phenylethyl 3-methylbutanoate, 2-Phenylethyl 3-methylbutirate, 2-Phenylethyl isopentanoate, 2-phenylethyl isovalerate, Benzyl carbinyl isovalerianate, Benzylcarbinyl 3-methylbutanoate, Benzylcarbinyl isopentanoate, Benzylcarbinyl isovalerate, beta -Phenylethyl isovalerate, Beta-phenylethyl isovalerate, Butanoic acid, 3-methyl-, 2-phenylethyl ester, FEMA 2871, Isovaleric acid, phenethyl ester, Phenethyl 3-methylbutyrate, Phenethyl isopentanoate, Phenethyl isovalerate, Phenethyl isovalerianate, Phenyl ethyl 3-methyl-butanoate, phenylethyl 3-methylbutyrate, Phenylethyl isovalerate, 2-Phenylethyl 3-methylbutanoic acid, 2-Phenylethyl isovalerate, beta-Phenylethyl isovalerate, Phenylethyl 3-methylbutyrate, 2-Phenylethyl 3-methylbutyrate, Phenylethyl 3-methylbutanoate, β-Phenylethyl isovalerate, 2-phenyiethyi isovalerate, 2-phenylethyl 3-methylbutanoate, 2-phenylethyl isovalerate, 2-phenylethyl,3-methylbutyrate(= 2-phenylethyl isovalerate), phenylethyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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 | -3.2617669999999994 |
| Inchi | InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| Smiles | CC(C)CC(=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 | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 7. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712254 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090203 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712194 - 10. Outgoing r'ship
FOUND_INto/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 12. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 13. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 15. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 16. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1178 - 17. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662587 - 18. Outgoing r'ship
FOUND_INto/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 20. 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