Isobutyl hexanoate
PubChem CID: 7775
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| Compound Synonyms | Isobutyl hexanoate, 105-79-3, Isobutyl caproate, 2-METHYLPROPYL HEXANOATE, Hexanoic acid, 2-methylpropyl ester, Hexanoic acid, isobutyl ester, n-Caproic acid isobutyl ester, FEMA No. 2202, Isobutyl caproate (natural), 2-Methyl-1-propyl caproate, EINECS 203-332-6, UNII-2A3X4W9GZ0, 2A3X4W9GZ0, iso-Butyl n-hexanoate, AI3-24254, DTXSID0059322, ISOBUTYL HEXANOATE [FCC], CHEBI:87421, FEMA 2202, ISOBUTYL HEXANOATE [FHFI], Hexanoic Acid Isobutyl Ester, Isobutylhexanoate, MFCD00048870, Isobutyl caproic acid, 2-Methylpropyl hexanoic acid, SCHEMBL129293, Hexanoate 2-methylpropyl ester, CHEMBL4647902, DTXCID3032919, hexanoic acid 2-methylpropyl ester, Isobutyl hexanoate, >=98%, FG, LMFA07010729, Isobutyl hexanoate, natural, >=95%, AKOS015904122, CS-W010767, AS-75504, H0110, NS00012679, Q27159615, 203-332-6 |
|---|---|
| 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 | CCCCCC=O)OCCC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in imitation pineapple flavouring. 2-Methylpropyl hexanoate is found in pepper (spice). |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| 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 | 2-methylpropyl hexanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXUPPWPIGVTVQI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.314 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.824 |
| Synonyms | 2-Methyl-1-propyl caproate, 2-Methylpropyl hexanoate, FEMA 2202, Hexanoic acid, 2-methylpropyl ester, Hexanoic acid, isobutyl ester, Iso-butyl n-hexanoate, Isobutyl caproate, Isobutyl hexanoate, N-caproic acid isobutyl ester, Hexanoic acid 2-methylpropyl ester, Hexanoate 2-methylpropyl ester, Isobutyl caproic acid, 2-Methylpropyl hexanoic acid, iso-Butyl N-hexanoate, N-Caproic acid isobutyl ester, 2-methylpropyl hexanoate, isobutyl hexanoate, isobutyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isobutyl hexanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 | -2.5628615999999997 |
| Inchi | InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 |
| Smiles | CCCCCC(=O)OCC(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 Bothriochloa Bladhii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884814 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 3. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 4. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 5. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 6. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 7. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all