Lauryl acetate
PubChem CID: 8205
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| Compound Synonyms | DODECYL ACETATE, 112-66-3, Lauryl acetate, Acetic acid, dodecyl ester, 1-Dodecanol acetate, Dodecanol acetate, N-Dodecyl acetate, n-Dodecyl ethanoate, Dodecanyl acetate, Acetate C-12, Dodecan-1-yl acetate, Lauryl ethanoate, Dodecyl alcohol acetate, Dodecanyl ethanoate, Okimelanolure, FEMA No. 2616, DODECYLACETATE, NSC 67366, Dodecyl alcohol, acetate, Acetic Acid Dodecyl Ester, EINECS 203-995-1, Acetate C12, BRN 1769711, DTXSID7047641, AI3-11595, 76J36KE44B, MFCD00008973, NSC-67366, LAURYL ACETATE [FHFI], DTXCID5027641, UNII-76J36KE44B, NDodecyl acetate, nDodecyl ethanoate, 1Dodecanol acetate, Dodecan1yl acetate, Dodecyl acetate, 97%, Acetic Acid Lauryl Ester, Acetic acid n-dodecyl ester, NCIOpen2_003287, SCHEMBL159219, WLN: 12OV1, Lauryl acetate, >=98%, FG, CHEMBL2228460, FEMA 2616, CHEBI:165649, AAA11266, NSC67366, Tox21_303459, LMFA07010262, AKOS015894270, HY-W127343, NCGC00257295-01, AS-56690, CAS-112-66-3, DB-041109, A0902, CS-0185581, NS00012784, E78215, Q18352160, 203-995-1 |
|---|---|
| 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 | CCCCCCCCCCCCOC=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in morello cherry, citrus peel oils and cardamom. Flavouring agent. Dodecyl acetate is found in citrus, herbs and spices, and fruits. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecyl acetate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZWGRQBCURJOMT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.524 |
| Rotatable Bond Count | 12.0 |
| State | Liquid |
| Logd | 3.84 |
| Synonyms | 1-Dodecanol acetate, Acetate C-12, Acetate C12, Acetic acid, dodecyl ester, Dodecan-1-yl acetate, Dodecanol acetate, Dodecanyl acetate, Dodecanyl ethanoate, Dodecyl acetate, Dodecyl alcohol acetate, Dodecyl alcohol, acetate, FEMA 2616, Lauryl acetate, Lauryl ethanoate, n-Dodecyl acetate, N-dodecyl ethanoate, Okimelanolure, Dodecyl acetic acid, N-Dodecyl acetate, N-Dodecyl ethanoate, dodecyl acetate, lauryl acetate |
| Substituent Name | Fatty alcohol ester, Acetate salt, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Lauryl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.9793312 |
| Inchi | InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCCCOC(=O)C |
| Nring | 0.0 |
| 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 Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203 - 2. Outgoing r'ship
FOUND_INto/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700676 - 4. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.998720 - 5. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643871 - 6. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090603 - 7. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090404 - 8. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1376 - 9. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1376 - 10. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 11. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 14. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701227