Isoamyl benzoate
PubChem CID: 7193
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| Compound Synonyms | Isoamyl benzoate, Isopentyl benzoate, 94-46-2, 3-Methylbutyl benzoate, Isopentyl alcohol, benzoate, 1-Butanol, 3-methyl-, benzoate, Benzoic acid isoamyl ester, 1-(3-Methyl)butyl benzoate, 3-Methyl-1-butyl benzoate, BENZOIC ACID, ISOPENTYL ESTER, Benzoic acid, 1-(3-methyl)butyl ester, FEMA No. 2058, Isoamyl benzoate (natural), NSC 9284, Isoamyl-benzoate, Benzoic acid, 3-methylbutyl ester, 1-Butanol, 3-methyl-, 1-benzoate, EINECS 202-334-4, BRN 1946447, 0AY72CK43K, DTXSID8047185, benzoic acid 3-methylbutyl ester, AI3-01966, NSC-9284, MFCD00026515, Isopentyl alcohol, benzoate (6CI,8CI), ISOAMYL BENZOATE [MI], ISOAMYL BENZOATE [FCC], ISOAMYL BENZOATE [FHFI], Isoamylbenzoate, DTXCID6027185, 54846-63-8, UNII-0AY72CK43K, so-Amyl benzoate, iso-amyl benzoate, 1-Butanol, benzoate, SCHEMBL132524, WLN: 1Y1&2OVR, CHEMBL2260711, FEMA 2058, NSC9284, CHEBI:179910, AAA09446, Benzoic acid-(3-methylbutyl) ester, Tox21_302461, BBL011533, STL146651, AKOS005720808, Isoamyl benzoate, >=98%, FCC, FG, CAS-94-46-2, NCGC00256869-01, AC-18094, AS-57016, SY033445, DB-220786, B0071, CS-0154227, NS00012652, BENZOIC ACID 1-(3-METHYL)BUTYL ESTER, E75850, Q27236554, 202-334-4 |
|---|---|
| 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 | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccccc6))))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in sweet cherry, papaya, quince, cherimoya (Annona cherimola) vinegar, beer, cocoa. Flavouring agent. 3-Methylbutyl benzoate is found in many foods, some of which are alcoholic beverages, cocoa and cocoa products, papaya, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| 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 |
| Iupac Name | 3-methylbutyl benzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLLAPOCBLWUFAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.979 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.157 |
| Synonyms | 1-(3-Methyl)butyl benzoate, 1-Butanol, 3-methyl-, 1-benzoate, 1-Butanol, 3-methyl-, benzoate, 3-Methyl-1-butyl benzoate, 3-Methylbutyl benzoate, Benzoic acid isoamyl ester, Benzoic acid, 1-(3-methyl)butyl ester, Benzoic acid, 3-methylbutyl ester, Benzoic acid, isopentyl ester, FEMA 2058, Isoamyl benzoate, Isopentyl alcohol, benzoate, Isopentyl alcohol, benzoate (6CI,8CI), Isopentyl benzoate, So-amyl benzoate, 3-Methylbutyl benzoic acid, Isopentyl alcohol, benzoate (6ci,8ci), so-Amyl benzoate, 3-methyl-butyl-benzoate, 3-methylbutyl benzoate, isoamyl benzoate, isoamyl benzoate*, isoamylbenzoate, isopentyl benzoate |
| Substituent Name | Benzoate ester, Benzylether, Benzoyl, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Isoamyl benzoate |
| 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 | -3.633642457142857 |
| Inchi | InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Smiles | CC(C)CCOC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699159 - 5. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 6. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 8. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 9. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313 - 10. Outgoing r'ship
FOUND_INto/from Pistacia Khinjuk (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060313 - 11. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878 - 12. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 13. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 14. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199811/12)13:6<373::aid-ffj749>3.0.co;2-g - 15. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230 - 17. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276