1-Methyloctyl acetate
PubChem CID: 85788
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| Compound Synonyms | 1-Methyloctyl acetate, 14936-66-4, 2-Nonyl acetate, nonan-2-yl acetate, Acetic Acid 2-Nonyl Ester, 2-Nonanol, 2-acetate, ACETICACID2-NONYLESTER, 2-nonanol, acetate, EINECS 239-010-7, SCHEMBL1301932, Acetic Acid 1-Methyloctyl Ester, GSUGVJOUDSLEBL-UHFFFAOYSA-, DTXSID40933626, MFCD01321125, AKOS037645124, AS-57352, DB-042989, A1419, CS-0152289, NS00052662, D88435, InChI=1/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3 |
|---|---|
| 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 | CCCCCCCCOC=O)C)))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | 2-nonyl acetate is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol. 2-nonyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-nonyl acetate can be found in cloves, which makes 2-nonyl acetate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonan-2-yl acetate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSUGVJOUDSLEBL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.419 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.27 |
| Synonyms | (±)-2-Nonyl acetate, 1-Methyloctyl acetate, 2-Nonyl acetate, Nonan-2-yl acetic acid, 2-Nonyl acetic acid, 2-nonyl acetate, 2-nonyl-acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Methyloctyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.968129 |
| Inchi | InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCCCC(C)OC(=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 Capsicum Frutescens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701031 - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712137 - 4. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all