Pentyl valerate
PubChem CID: 62433
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| Compound Synonyms | Pentyl valerate, Amyl valerate, Pentyl pentanoate, 2173-56-0, n-Pentyl valerate, Pentanoic acid, pentyl ester, Amyl valerianate, Valeric acid, pentyl ester, 1-Pentyl n-valerate, Valeric Acid Pentyl Ester, Pentanoic Acid Pentyl Ester, N-Amyl N-valerate, DTXSID8042218, EINECS 218-528-7, NSC 76414, NSC-76414, 694D4BU139, BRN 1754427, Pentyl ester of pentanoic acid, AI3-01269, DTXCID6022218, UNII-694D4BU139, 4-02-00-00872 (Beilstein Handbook Reference), Amyl Pentanoate, MFCD00042904, Amylvalerianat, PENTYLVALERATE, Pentyl pentanoic acid, Pentanoicacid,pentyl ester, SCHEMBL329057, CHEMBL3187606, NSC76414, Tox21_302212, Pentyl valerate, >=97.0% (GC), AKOS015903246, NCGC00255847-01, CAS-2173-56-0, DB-003757, NS00011979, P1929, Q3374901, 218-528-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCOC=O)CCCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Pentyl pentanoate, also known as pentyl pentanoic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Pentyl pentanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl pentanoate is an apple, fruity, and ripe tasting compound found in peppermint, which makes pentyl pentanoate a potential biomarker for the consumption of this food product. Pentyl pentanoate (C4H9COOC5H11) is an ester used in dilute solution to replicate the scent or flavour of apple, and sometimes pineapple. It is referred to as pentyl valerate or amyl pentanoate using classical nomenclature. it can be used for a variety of chemical uses, such as in the production of flavoured products, like sweets . |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04792 |
| Iupac Name | pentyl pentanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGPPDYNPZTUNIU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.823 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.381 |
| Synonyms | 1-Pentyl n-valerate, Amyl valerate, Amyl valerianate, N-amyl n-valerate, N-pentyl valerate, Pentanoic acid, pentyl ester, Pentyl ester of pentanoic acid, Pentyl pentanoate, Pentyl valerate, Valeric acid, pentyl ester, Valeric acid, pentyl ester (8CI), amyl valerate, pentanoic acid pentyl ester, pentyl pentanoate, pentyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Pentyl valerate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 | -2.4338615999999997 |
| Inchi | InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3 |
| Smiles | CCCCCOC(=O)CCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643491 - 4. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Salvia Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1419 - 6. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701152