Hexyl propionate
PubChem CID: 88454
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| Compound Synonyms | Hexyl propionate, Hexyl propanoate, 2445-76-3, Propanoic acid, hexyl ester, 1-Hexyl propionate, 1-Hexyl propanoate, Propionic acid, hexyl ester, n-Hexyl propionate, FEMA No. 2576, Hexyl propionate (natural), n-Hexyl n-propionate, UNII-8R2W3UA8JV, EINECS 219-495-1, 8R2W3UA8JV, BRN 1752269, DTXSID5047582, CHEBI:87549, AI3-33593, HEXYL PROPIONATE [FHFI], DTXCID3027582, FEMA 2576, WE(6:0/3:0), Hexyl propionic acid, MFCD00085197, propanoic acid hexyl ester, Propionic acid, hexyl ester (6CI,7CI,8CI), Propionic Acid Hexyl Ester, SCHEMBL127979, CHEMBL3186132, Hexyl propionate, >=97%, FG, Tox21_302443, LMFA07010413, AKOS024437729, NCGC00256811-01, LS-13711, CAS-2445-76-3, CS-0323894, H1330, NS00012618, E79206, Hexyl propionate, natural (US), >=97%, FG, Q3407511, 219-495-1 |
|---|---|
| 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 | CCCCCCOC=O)CC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| 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 |
| Iupac Name | hexyl propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOKKOFHHJFGZHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.018 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 2.7 |
| Synonyms | 1-Hexyl propanoate, 1-Hexyl propionate, FEMA 2576, Hexyl propanoate, Hexyl propionate, N-hexyl n-propionate, N-hexyl propionate, Propanoic acid, hexyl ester, Propionic acid, hexyl ester, Hexyl propionic acid, N-Hexyl N-propionate, N-Hexyl propionate, hexyl propionate, propanoic acid hexyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexyl propionate |
| 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 | -2.1797942 |
| Inchi | InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3 |
| Smiles | CCCCCCOC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all