Phenethyl isobutyrate
PubChem CID: 7655
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| Compound Synonyms | Phenethyl isobutyrate, 103-48-0, 2-Phenylethyl isobutyrate, 2-Phenylethyl 2-methylpropanoate, Phenylethyl isobutyrate, Phenethyl 2-methylpropanoate, Benzylcarbinol isobutyrate, Benzylcarbinyl isobutyrate, ISOBUTYRIC ACID, PHENETHYL ESTER, Phenethyl 2-methylpropionate, Propanoic acid, 2-methyl-, 2-phenylethyl ester, FEMA No. 2862, 2-Phenylethyl 2-methylpropionate, Phenethyl isobutyrate (natural), QRZ4RE7DCL, UNII-QRZ4RE7DCL, Benzylcarbinyl 2-methylpropanoate, beta-Phenylethyl isobutyrate, EINECS 203-116-1, BRN 2330243, DTXSID7044764, CHEBI:87409, AI3-18545, phenylethyl iso-butyrate, 2-Phenylethyl isobutanoate, Phenylethyl 2-methylpropanoate, DTXCID5024764, FEMA 2862, PHENETHYL ISOBUTYRATE [FCC], PHENETHYL ISOBUTYRATE [FHFI], .BETA.-PHENYLETHYL 2-METHYLPROPIONATE, Isobutyric acid phenethyl ester, Phenethylisobutyrate, Propanoic acid, methyl-, 2-phenylethyl ester, MFCD00026441, b-Phenylethyl isobutyrate, Phenethyl isobutyric acid, Phenethyl isobutyrate, 97%, beta -phenylethyl isobutyrate, b-Phenylethyl isobutyric acid, Benzylcarbinol isobutyric acid, SCHEMBL114275, .beta.-Phenylethyl isobutyrate, beta-Phenylethyl isobutyric acid, CHEMBL3184929, 2-Phenylethyl 2-methylpropanoate #, Isobutyric Acid 2-Phenylethyl Ester, Tox21_301122, 2-Phenylethyl 2-methylpropanoic acid, AKOS015963999, 2-methyl-propionic acid phenethyl ester, 2-methylpropanoic acid phenylethyl ester, NCGC00248296-01, NCGC00255021-01, AC-18660, BS-49701, CAS-103-48-0, BETA-PHENYLETHYL 2-METHYLPROPIONATE, Phenethyl isobutyrate, >=98%, FCC, FG, DB-003758, CS-0329816, NS00013117, P2008, F71184, Q27159605 |
|---|---|
| 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 | O=CCC)C))OCCcccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Found in Mentha subspecies, olive (Olea europea), beer and other beverages. Food flavouring |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 2-phenylethyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDQVBGQWADMTAM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.179 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.96 |
| Synonyms | &beta, -phenylethyl isobutyrate, 2-Phenylethyl 2-methylpropanoate, 2-Phenylethyl 2-methylpropionate, 2-Phenylethyl isobutanoate, 2-Phenylethyl isobutyrate, Benzylcarbinol isobutyrate, Benzylcarbinyl 2-methylpropanoate, Benzylcarbinyl isobutyrate, beta -Phenylethyl isobutyrate, Beta-phenylethyl isobutyrate, FEMA 2862, Phenethyl 2-methylpropanoate, Phenethyl 2-methylpropionate, Phenylethyl 2-methylpropanoate, Phenylethyl isobutyrate, beta-Phenylethyl isobutyrate, Benzylcarbinol isobutyric acid, b-Phenylethyl isobutyrate, b-Phenylethyl isobutyric acid, beta-Phenylethyl isobutyric acid, Β-phenylethyl isobutyrate, Β-phenylethyl isobutyric acid, 2-Phenylethyl 2-methylpropanoic acid, Phenethyl isobutyric acid, 2-phenyl ethyl isobutyrate, 2-phenylethyl isobutyrate, phenethyl isobutyrate, phenylethyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl isobutyrate |
| 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 | -3.1233424571428574 |
| Inchi | InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(C)C(=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 Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700125 - 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 Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700935 - 7. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890080 - 8. Outgoing r'ship
FOUND_INto/from Erodium Cicutarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698228 - 9. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 10. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 12. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1804 - 13. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331 - 14. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 15. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all