Ethyl heptanoate
PubChem CID: 7797
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| Compound Synonyms | ETHYL HEPTANOATE, 106-30-9, Ethyl enanthate, Oenanthic ether, Ethyl heptoate, Ethyl heptylate, Ethyl oenanthate, Heptanoic acid, ethyl ester, Enanthylic ether, Aether oenanthicus, Ethyl oenanthylate, Ethyl n-heptanoate, Oleum vitis viniferae, HEPTANOIC ACID ETHYL ESTER, Ethyl enantate, Enanthic acid ethyl ester, FEMA No. 2437, NSC 8891, Ethyl Heptanoate(Heptanoic Acid Ethyl Ester), MFCD00009538, Heptanoic acid-ethyl ester, DTXSID1040112, CHEBI:86618, 45R404Y5X8, Ethyl heptanoate (natural), CCRIS 1344, EINECS 203-382-9, BRN 1752311, Ethylheptanoate, AI3-24251, UNII-45R404Y5X8, Ethyl heptoic acid, Ethyl heptanoic acid, Ethyl n-heptanoic acid, ETHYL N-HEPTOATE, bmse000550, SCHEMBL1585, Ethyl ester of heptanoic acid, ETHYL OENANTHATE [MI], ETHYL HEPTANOATE [FCC], ETHYL HEPTANOATE [FHFI], CHEMBL3184220, DTXCID9020112, NSC8891, AAA10630, Tox21_300382, Ethyl heptanoate, analytical standard, hexane-6-carboxylic acid ethyl ester, LMFA07010984, AKOS015907945, CS-W010893, Ethyl heptanoate, >=98%, FCC, FG, HY-W010177, Ethyl heptanoate, natural, >=98%, FG, Ethyl heptanoate, ReagentPlus(R), 99%, NCGC00248014-01, NCGC00254287-01, CAS-106-30-9, DB-040684, Ethyl heptanoate, purum, >=96.0% (GC), H0031, NS00012405, E75824, Ethyl heptanoate, Vetec(TM) reagent grade, 98%, A801415, Q419765 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCC=O)OCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in fruits, e.g. apple, apricot, grapefruit, strawberry etcand is also present in pea, Parmesan cheese, butter, fish oil, hop oil, wine, Bantu beer, apple brandy. Flavouring agent, used in fruit aroma compositions Oenanthic ether is an odorous substance (ester) (PMID 15474656) present in human sweat (PMID 8887339). |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | ethyl heptanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVQGDYNRXLTQAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.959 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 3.001 |
| Synonyms | Aether oenanthicus, Cognac oil, Enanthic acid ethyl ester, Enanthylic ether, Ethyl enantate, Ethyl enanthate, Ethyl ester of heptanoic acid, Ethyl heptanoate, Ethyl heptanoic acid, Ethyl heptoate, Ethyl heptoic acid, Ethyl heptylate, Ethyl n-heptanoate, Ethyl n-heptanoic acid, Ethyl oenanthate, Ethyl oenanthylate, FEMA 2437, Grape oil, Heptanoic acid ethyl ester, Heptanoic acid, ethyl ester, Oenanthic ether, Oleum vitis viniferae, Wine oil, Enanthate ethyl ester, Ethyl enanthic acid, Heptanoate ethyl ester, Ethyl N-heptanoate, Ethyl N-heptanoic acid, ethyl heptanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl heptanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2490942 |
| Inchi | InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 |
| Smiles | CCCCCCC(=O)OCC |
| Nring | 0.0 |
| 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 Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 3. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 4. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 5. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 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 Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 9. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all