Octyl isobutyrate
PubChem CID: 61024
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| Compound Synonyms | Octyl isobutyrate, 109-15-9, Octyl 2-methylpropanoate, Caprylyl isobutyrate, Isobutyric acid, octyl ester, n-Octyl isobutyrate, PROPANOIC ACID, 2-METHYL-, OCTYL ESTER, Acetyl 2-methylpropanoate, ENT 24265, FEMA No. 2808, Octyl isobutanoate, octyl 2-methyl-propionyl, EINECS 203-651-0, UNII-T5819VWJ3T, NSC 72024, n-Octyl iso-butyrate, T5819VWJ3T, Propanoic acid, 2-methyl-, acetyl ester, AI3-24265, NSC-72024, OCTYL ISOBUTYRATE [FCC], DTXSID6059364, OCTYL ISOBUTYRATE [FHFI], Isobutyric acid, octyl ester (6CI,7CI,8CI), WE(8:0/3:0(2Me)), Octyl 2-methylpropanoate #, SCHEMBL560715, DTXCID1033117, FEMA 2808, CHEBI:179746, Octyl isobutyrate, >=98%, FCC, NSC72024, 2-Methyl-propionic acid octyl ester, LMFA07010504, Propanoic acid,2-methyl-,octyl ester, AKOS015837562, AS-75748, CS-0440983, NS00013094, D95771, Q27289692, 203-651-0 |
|---|---|
| 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)CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQCYCHFQWMNQRJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.462 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.709 |
| Synonyms | Acetyl 2-methylpropanoate, Caprylyl isobutyrate, FEMA 2808, Isobutyric acid, octyl ester, Isobutyric acid, octyl ester (6CI,7CI,8CI), N-octyl isobutyrate, Octyl 2-methylpropanoate, Octyl isobutanoate, Octyl isobutyrate, Propanoic acid, 2-methyl-, acetyl ester, Propanoic acid, 2-methyl-, octyl ester, Octyl 2-methylpropanoic acid, Isobutyric acid, octyl ester (6ci,7ci,8ci), N-Octyl isobutyrate, n-octyl isobutyrate, octyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl isobutyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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 | -3.2914963999999998 |
| Inchi | InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCCCCOC(=O)C(C)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 Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699823 - 3. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 5. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275