Octyl octanoate
PubChem CID: 61294
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| Compound Synonyms | Octyl octanoate, Octyl caprylate, 2306-88-9, Octanoic acid, octyl ester, n-Octyl caprylate, Octyl octylate, caprylyl caprylate, Fema 2811, UNII-MM00XO86JQ, MM00XO86JQ, FEMA No. 2811, EINECS 218-980-5, 1-OCTYL OCTANOATE, NSC 23957, NSC-23957, CETIOL 88, 1-OCTANOL OCTANOATE, N-OCTYL N-OCTANOATE, ESTOL 1540EHC, AI3-31017, OCTYL OCTANOATE [FHFI], DTXSID3062318, OCTANOIC ACID OCTYL ESTER, WE(8:0/8:0), CAPRYLIC ACID, OCTYL ESTER, EC 218-980-5, Octyl octanoic acid, Fema2811, SCHEMBL33760, DTXCID7036799, Octyl octanoate, >=98%, FG, CAPRYLYL CAPRYLATE [INCI], CHEBI:174371, NSC23957, LMFA07010449, NS00007381, Q27284107 |
|---|---|
| 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)CCCCCCC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent |
| Classyfire Subclass | Fatty alcohol 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 | octyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H32O2 |
| Inchi Key | DJNTZVRUYMHBTD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| State | Liquid |
| Synonyms | Capryl caprylate, FEMA 2811, N-octyl caprylate, Octanoic acid, octyl ester, Octyl caprylate, Octyl octanoate, Octyl octylate, Octyl octanoic acid, N-Octyl caprylate, octyl octanoate |
| Substituent Name | Fatty alcohol ester, Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl octanoate |
| 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/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)CCCCCCC |
| 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 Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 3. Outgoing r'ship
FOUND_INto/from Zosima Absinthifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<371::aid-ffj919>3.0.co;2-z