Butyl decanoate
PubChem CID: 35408
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| Compound Synonyms | BUTYL DECANOATE, 30673-36-0, Butyl caprate, Decanoic acid, butyl ester, Decanoic Acid Butyl Ester, n-Capric acid n-butyl ester, n-butyl decanoate, n-Butyl n-decanoate, UNII-64W3201R25, EINECS 250-280-5, AI3-33573, 64W3201R25, DTXSID4067565, Butyl decanoic acid, MFCD00053823, BUTYLDECANOATE, SCHEMBL332903, Butyl decanoate, >=98.0%, DTXCID3038228, Butyl decanoate, analytical standard, AKOS017390985, BS-49415, CS-0197132, D0020, NS00022028, D89579, Q27263792, 250-280-5 |
|---|---|
| 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 | CCCCCCCCCC=O)OCCCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl decanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Inchi Key | ZRNCNTSXSYXHOW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | butyl decanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl decanoate |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)OCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767758 - 3. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637