Decyl butyrate
PubChem CID: 229387
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| Compound Synonyms | Decyl butyrate, Decyl butanoate, Butanoic acid, decyl ester, 5454-09-1, Butyric acid, decyl ester, n-Decyl butanoate, ENT 30734, FEMA No. 2368, FEMA 2368, NSC-23061, 5092J5M42W, DECYL BUTYRATE [FHFI], DTXSID4063903, WE(10:0/4:0), Butyric acid, decyl ester (8CI), EINECS 226-700-8, NSC 23061, Butanoic acid,decylester, AI3-30734, 454-09-1, Decyl butyrate, 97%, SCHEMBL1171560, DTXCID3041740, UNII-5092J5M42W, CHEBI:179779, NSC23061, LMFA07010422, NS00044483, Q27260773, 226-700-8 |
|---|---|
| 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 | CCCCCCCCCCOC=O)CCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | decyl butanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Inchi Key | PUCQHFICPFUPKW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | Butanoic acid, decyl ester, Butyric acid, decyl ester, Butyric acid, decyl ester (8CI), Decyl butanoate, Decyl butyrate, FEMA 2368, N-decyl butanoate, Navan, Navane, Navaron, Orbinamon, Thiothixene, Thiothixine, Tiotixene, Decyl butanoic acid, Butyric acid, decyl ester (8ci), N-Decyl butanoate, Decyl butyric acid, butanoic acid decyl ester(syn_decyl butanouate), decyl butyrate |
| Substituent Name | Fatty alcohol ester, Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Decyl butyrate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCOC(=O)CCC |
| 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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164 - 2. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991