3-Methylbutyl octanoate
PubChem CID: 16255
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| Compound Synonyms | Isopentyl octanoate, 2035-99-6, Isoamyl octanoate, 3-METHYLBUTYL OCTANOATE, Octanoic acid, 3-methylbutyl ester, Isoamyl caprylate, Octanoic acid, isopentyl ester, Isoamyl octylate, Isopentyl octylate, Isopentyl alcohol, octanoate, Isoamyl octanoate (natural), FEMA No. 2080, EINECS 218-004-8, octanoic acid isopentyl ester, n-Caprylic acid isoamyl ester, UNII-2EX40079OL, BRN 1767760, iso-Amyl n-octanoate, AI3-01827, 2EX40079OL, WE(4:0(3Me)/8:0), Octanoic acid, isoamyl ester, Isoamyl n-Octanoate (contains 2-Methylbutyl n-Octanoate), DTXSID7062114, ISOAMYL OCTANOATE [FHFI], CHEBI:87536, FEMA 2080, OCTANOIC ACID, ISOPENTYL-ESTER, Isoamyl n-Octanoate, MFCD00048917, Isoamyl caprylic acid, Isoamyl octanoic acid, Isopentyl n-Octanoate, 3-methylbutyloctanoate, Isopentyl octanoic acid, Octanoate isopentyl ester, 3-Methylbutyl octanoic acid, SCHEMBL856632, n-Octanoic Acid Isoamyl Ester, CHEMBL4642968, DTXCID5036268, Isoamyl octanoate, >=98%, FG, Octanoic acid,3-methylbutyl ester, CAA03599, LMFA07010682, Isoamyl octanoate, analytical standard, AKOS015899575, CS-W014922, HY-W014206, AS-61682, Isoamyl octanoate, natural, >=98%, FG, NS00012661, O0031, D91789, Q11735352 |
|---|---|
| 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 | CCCCCCCC=O)OCCCC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 3-methylbutyl octanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKWSWANXMRXDES-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -5.037 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.471 |
| Synonyms | 3-Methylbutyl octanoate, FEMA 2080, Iso-amyl n-octanoate, Isoamyl caprylate, Isoamyl octanoate, Isoamyl octylate, Isopentyl alcohol, octanoate, Isopentyl octanoate, Isopentyl octylate, N-caprylic acid isoamyl ester, Octanoic acid, 3-methylbutyl ester, Octanoic acid, isoamyl ester, Octanoic acid, isopentyl ester, Octanoic acid isopentyl ester, Isoamyl caprylic acid, Isoamyl octanoic acid, Isopentyl octanoic acid, Octanoate isopentyl ester, 3-Methylbutyl octanoic acid, iso-Amyl N-octanoate, N-Caprylic acid isoamyl ester, 3-methylbutyl octanoate, isoamyl octanoate, isopentyl octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Methylbutyl octanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| 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 | -3.4951637999999994 |
| Inchi | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCC(=O)OCCC(C)C |
| Nring | 0.0 |
| 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 Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 2. Outgoing r'ship
FOUND_INto/from Bothriochloa Bladhii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884814 - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699499 - 4. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1341344 - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Schoenanthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699499 - 6. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 8. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698157 - 9. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637 - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all