Butyl laurate
PubChem CID: 61015
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| Compound Synonyms | Butyl laurate, Butyl dodecanoate, 106-18-3, DODECANOIC ACID, BUTYL ESTER, n-Butyl laurate, Lauric acid, butyl ester, Bytyl laurate, Lauric acid n-butyl ester, Butyl dodecylate, Lauric acid butyl ester, n-Butyl n-dodecanoate, FEMA No. 2206, Bytyl laurate (natural), UNII-23985OCM4H, 23985OCM4H, NSC 3920, NSC-3920, EINECS 203-370-3, dodecanoic acid butyl ester, BUTYL LAURATE [FHFI], AI3-08303, DTXSID4059336, FEMA 2206, Lauric acid, butyl ester (8CI), Butyldodecanoate, butyl dodecanoic acid, Dodecanoic acid,butylester, Butyl laurate, >=99%, SCHEMBL81478, DTXCID5032991, NSC3920, CHEBI:174365, LMFA07010793, MFCD00042870, AKOS015901457, Butyl dodecanoate, >=99.0% (GC), HY-W127330, BS-48879, CS-0185571, L0083, NS00020463, E78202, A801394, Q27253736, 203-370-3 |
|---|---|
| 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 | CCCCCCCCCCCC=O)OCCCC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in apple, papaya, cape gooseberry, spineless monkey orange and malt whisky. It is used in fruit flavouring. Butyl dodecanoate is found in alcoholic beverages, pomes, and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl dodecanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H32O2 |
| Inchi Key | NDKYEUQMPZIGFN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| State | Liquid |
| Synonyms | Butyl dodecanoate, Butyl dodecylate, Butyl laurate, BYTYL laurate, Dodecanoic acid, butyl ester, FEMA 2206, Lauric acid butyl ester, Lauric acid n-butyl ester, Lauric acid, butyl ester, Lauric acid, butyl ester (8CI), N-butyl laurate, N-butyl n-dodecanoate, Butyl dodecanoic acid, Lauric acid N-butyl ester, Lauric acid, butyl ester (8ci), N-Butyl laurate, N-Butyl N-dodecanoate, butyl dodecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl laurate |
| Kingdom | Organic compounds |
| Exact Mass | 256.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.42 |
| 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/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3 |
| Smiles | CCCCCCCCCCCC(=O)OCCCC |
| 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 Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 2. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812 - 3. Outgoing r'ship
FOUND_INto/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609