Octyl isovalerate
PubChem CID: 228769
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| Compound Synonyms | Octyl isovalerate, Octyl 3-methylbutanoate, 7786-58-5, Octyl isopentanoate, Isovaleric acid, octyl ester, Octyl isovalerianate, Octyl 3-methylbutyrate, Butanoic acid, 3-methyl-, octyl ester, ENT 30598, FEMA No. 2814, octyl 3-methyl-butanoate, TR83HG1KKX, Octyl isovalerate (natural), EINECS 232-100-7, NSC 21891, NSC-21891, AI3-30598, DTXSID9064847, N-OCTYL ISOVALERATE [FHFI], Isovaleric acid, octyl ester (8CI), WE(8:0/4:0(3Me)), UNII-TR83HG1KKX, n-Octyl-3-methyl butyrate, n-Octylisovalerianat, N-OCTYL ISOVALERATE, SCHEMBL872735, DTXCID5048051, FEMA 2814, CHEBI:180099, Octyl isovalerate, >=98%, FG, NSC21891, Butanoic acid,3-methyl-,octyl ester, LMFA07010512, NS00022796, Q27290204, 232-100-7 |
|---|---|
| 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)CCC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl 3-methylbutanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O2 |
| Inchi Key | FUBGRVHGQADOJI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | Butanoic acid, 3-methyl-, octyl ester, FEMA 2814, Isovaleric acid, octyl ester, Isovaleric acid, octyl ester (8CI), n-Octyl-3-methyl butyrate, Octyl 3-methylbutanoate, Octyl 3-methylbutyrate, Octyl isopentanoate, Octyl isovalerate, Octyl isovalerianate, Octyl 3-methylbutanoic acid, Isovaleric acid, octyl ester (8ci), N-Octyl-3-methyl butyrate, Octyl 3-methyl-butanoic acid, 1-octyl isovalerate, octyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl isovalerate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCCOC(=O)CC(C)C |
| 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 Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383