Octyl propionate
PubChem CID: 61096
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| Compound Synonyms | Octyl propionate, Octyl propanoate, 142-60-9, PROPANOIC ACID, OCTYL ESTER, n-Octyl propanoate, n-Octyl propionate, Propionic acid, octyl ester, FEMA No. 2813, Octyl propionate (natural), UNII-68Q7D900TQ, 68Q7D900TQ, EINECS 205-548-6, NSC-190978, AI3-33596, OCTYL PROPIONATE [FHFI], DTXSID3059717, FEMA 2813, nOctyl propanoate, nOctyl propionate, Octyl propanoic acid, propionic acid octyl ester, Octyl propionate, >=99%, SCHEMBL1056018, 1039 Octyl propionate Natural, DTXCID3034610, CHEBI:179376, Propionic acid, octyl ester (8CI), LMFA07010983, NSC190978, AKOS024390832, SFE(8:0/3:0), DB-255871, NS00021652, Q10354581, 205-548-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCOC=O)CC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Isolated from Pastinaca satica (parsnip). Octyl propanoate is found in parsnip. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl propanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEQGYPPMTKWBIU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.089 |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Logd | 3.346 |
| Synonyms | FEMA 2813, N-octyl propanoate, N-octyl propionate, Octyl propanoate, Octyl propionate, Propanoic acid, octyl ester, Propionic acid, octyl ester, Propionic acid, octyl ester (8CI), Octyl propanoic acid, N-Octyl propanoate, N-Octyl propionate, Propionic acid, octyl ester (8ci), octyl propanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| 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 | -2.8454289999999993 |
| Inchi | InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697796 - 3. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all