Amyl Benzoate
PubChem CID: 16296
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| Compound Synonyms | PENTYL BENZOATE, 2049-96-9, Amyl benzoate, Benzoic acid, pentyl ester, n-Pentyl benzoate, n-Amyl benzoate, EINECS 218-077-6, CLE7K4B29S, BRN 2046708, AI3-07998, DTXSID2051849, UNII-CLE7K4B29S, amylbenzoat, MFCD00048843, Benzoic acid,pentylester, Benzoic Acid Amyl Ester, benzoic acid pentyl ester, Benzoic acid, amyl ester, Pentyl benzoate, AldrichCPR, AMYL BENZOATE [INCI], SCHEMBL132946, DTXCID0030405, CHEBI:195048, STL453642, AKOS015888440, B1095, CS-0324029, NS00011957, D97838, Q27275524, 218-077-6 |
|---|---|
| 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 | CCCCCOC=O)cccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Pentyl benzoate, also known as pentyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Pentyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl benzoate is an amber, balsam, and floral tasting compound found in sunflower, which makes pentyl benzoate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKNZNUNCDJZTCH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.214 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.871 |
| Synonyms | Amyl benzoate, Benzoic acid, amyl ester, Benzoic acid, pentyl ester, N-amyl benzoate, N-pentyl benzoate, Pentyl benzoate, amyl benzoate, benzoic acid, pentyl ester, pentyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Amyl Benzoate |
| 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 | -3.712542457142857 |
| Inchi | InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 |
| Smiles | CCCCCOC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455 - 2. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960277 - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 4. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 5. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Kigelia Africana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1723 - 7. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617 - 10. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267