Methyl heptanoate
PubChem CID: 7826
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| Compound Synonyms | METHYL HEPTANOATE, 106-73-0, Methyl enanthate, Heptanoic acid, methyl ester, Heptanoic acid methyl ester, Methyl heptoate, Methyl n-heptylate, Methyl oenanthylate, Methyl heptylate, Methyl n-heptanoate, FEMA No. 2705, Methyl heptylate (natural), Enanthic Acid Methyl Ester, EINECS 203-428-8, Methyl ester of heptanoic acid, BRN 1747147, AI3-33581, UNII-1J543V5703, Heptanoic acid-methyl ester, 1J543V5703, DTXSID3059345, METHYL HEPTANOATE [FHFI], FEMA 2705, Methyl Heptanoate(Heptanoic Acid Methyl Ester), 4-02-00-00960 (Beilstein Handbook Reference), MFCD00009537, HEPTANOIC ACID METHYL ESTER [MI], Methyl nheptylate, methyl heptanoic acid, starbld0016644, SCHEMBL124702, DTXCID9033000, CHEBI:88620, Methyl heptanoate, >=99%, FG, BBL011469, LMFA07010961, STL146581, hexane-1-carboxylic acid methyl ester, Methyl heptanoate, analytical standard, AKOS005720979, VS-02955, DB-040704, HY-141610, CS-0182587, H0032, NS00012899, D90782, Q63395892, 6AA46CE6-9176-493D-9A85-B7B2DDA47CCE, 203-428-8 |
|---|---|
| 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)OC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent. Methyl heptanoate is found in pepper (spice) and pepper (c. frutescens). |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl heptanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.523 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 2.57 |
| Synonyms | FEMA 2705, Heptanoic acid methyl ester, Heptanoic acid, methyl ester, Methyl enanthate, Methyl ester of heptanoic acid, Methyl heptanoate, Methyl heptoate, Methyl heptylate, Methyl n-heptanoate, Methyl n-heptylate, Methyl oenanthylate, Methyl heptanoic acid, Methyl ester OF heptanoic acid, Methyl N-heptanoate, Methyl N-heptylate, methyl heptanoate, methyl ester of heptanoic acid, methyl heptanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl heptanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 | -2.0958268 |
| Inchi | InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 |
| Smiles | CCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 2. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958 - 6. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728 - 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 Isodon Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211963 - 9. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all