Butyl octanoate
PubChem CID: 11517
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BUTYL OCTANOATE, Butyl caprylate, 589-75-3, Butyl n-Octanoate, n-Butylcaprylate, n-Butyl octanoate, Octanoic acid, butyl ester, Caprylic acid n-butyl ester, n-Butyl n-octanoate, n-Caprylic acid n-butyl ester, 4I64Y9N2WO, EINECS 209-659-0, NSC 23740, NSC-23740, UNII-4I64Y9N2WO, AI3-30983, DTXSID0060432, CHEBI:87380, Butyl-caprylate, Octanoic acid butyl ester, butyl caprylic acid, butyl octanoic acid, MFCD00048918, N-Butylcaprylic acid, N-Butyl octanoic acid, Butyl octanoate, AldrichCPR, n-Octanoic Acid Butyl Ester, SCHEMBL120635, DTXCID1042495, NSC23740, HY-W127520, BS-48878, CS-0185747, NS00012057, O0029, D91788, Q27159575, 209-659-0 |
|---|---|
| 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 | CCCCCCCC=O)OCCCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl octanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSXNDMJWRZYVTM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.67 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.896 |
| Synonyms | Butyl caprylate, N-Butyl octanoate, N-Butylcaprylate, Butyl caprylic acid, N-Butyl octanoic acid, N-Butylcaprylic acid, Butyl octanoic acid, Butyl caproate, butyl octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl octanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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 | -3.1561963999999993 |
| Inchi | InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCC(=O)OCCCC |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bothriochloa Bladhii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884814 - 5. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 6. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 9. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all