Butyl palmitate
PubChem CID: 8090
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BUTYL PALMITATE, 111-06-8, Butyl hexadecanoate, Hexadecanoic acid, butyl ester, n-Butyl palmitate, n-Butyl hexadecanoate, Palmitic acid, butyl ester, PALMITIC ACID N-BUTYL ESTER, PALMITICACIDN-BUTYLESTER, Palmitic Acid Butyl Ester, DUQ37A5I26, NSC 4815, NSC-4815, EINECS 203-829-8, AI3-07959, DTXSID3059395, BUTYL PALMITATE [USP-RS], CHEBI:132549, BUTYL PALMITATE (USP-RS), MFCD00053738, UNII-DUQ37A5I26, nButyl palmitate, Butyl ester of hexadecanoic acid, nButyl hexadecanoate, hexadecanoic acid butyl ester, SCHEMBL284459, DTXCID9033189, NSC4815, Palmitic acid, butyl ester (8CI), STL268849, AKOS016358294, HY-W127338, AS-19620, CS-0185578, NS00019868, P0649, D91992, Q24735748, 203-829-8 |
|---|---|
| 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 | CCCCCCCCCCCCCCCC=O)OCCCC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Description | Butyl palmitate, also known as N-butyl palmitic acid or hexadecanoic acid, butyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Butyl palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl palmitate can be found in common grape, which makes butyl palmitate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl hexadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLYJVQDYLFAUFC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.95 |
| Logs | -6.991 |
| Rotatable Bond Count | 18.0 |
| State | liquid |
| Logd | 4.555 |
| Synonyms | Butyl ester of hexadecanoic acid, Butyl hexadecanoate, Butyl palmitate, Hexadecanoic acid, butyl ester, N-butyl hexadecanoate, N-butyl palmitate, Palmitic acid, butyl ester, Palmitic acid, butyl ester (8CI), buthyl hexadecanoate, butyl hexadecanoate, n-bu-palmitate, n-butyl palmitate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.0581356 |
| Inchi | InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610 - 4. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090612 - 5. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637 - 6. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 7. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 8. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all