Hexyl isovalerate
PubChem CID: 61455
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| Compound Synonyms | Hexyl isovalerate, Hexyl 3-methylbutanoate, 10032-13-0, Hexyl isopentanoate, Butanoic acid, 3-methyl-, hexyl ester, 10632-13-0, n-Hexyl isopentanoate, Isovaleric acid, hexyl ester, Hexyl isovaleriate, Hexyl isovalerianate, Hexyl 3-methyl butanoate, n-Hexyl iso-valerate, 3-Methylbutyric acid hexyl ester, FEMA No. 3500, Hexyl 3-methylbutyrate, Hexyl 3-methylbutanoate (natural), UNII-5FJ2M7YCY6, EINECS 233-105-7, 5FJ2M7YCY6, BRN 1759161, HEXYL ISOVALERATE STANDARD FOR GC, AI3-33585, HEXYL ISOVALERATE [FCC], DTXSID4064921, HEXYL ISOVALERATE [FHFI], 3-Methylbutanoic acid hexyl ester, Isovaleric acid, hexyl ester (8CI), FEMA 3500, Caproyl isovalerate, Hexyl 3-methyl butyrate, SCHEMBL573930, DTXCID5032521, CHEBI:179380, Hexyl 3-methylbutanoate, >=99%, LMFA07010908, DB-319652, NS00012612, Q27261969, 233-105-7 |
|---|---|
| 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 | CCCCCCOC=O)CCC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in fruit flavouring. Odour of unripe fruit. Hexyl 3-methylbutanoate is found in safflower. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSDDTPVXLMVLQE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.796 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.092 |
| Synonyms | 3-Methylbutyric acid hexyl ester, Butanoic acid, 3-methyl-, hexyl ester, Caproyl isovalerate, FEMA 3500, Hexyl 3-methyl butanoate, Hexyl 3-methyl butyrate, Hexyl 3-methylbutanoate, hexyl 3-methylbutyrate, Hexyl isopentanoate, Hexyl isovalerate, Hexyl isovalerianate, Hexyl isovaleriate, Isovaleric acid, hexyl ester, Isovaleric acid, hexyl ester (8CI), N-hexyl iso-valerate, N-hexyl isopentanoate, Hexyl 3-methylbutanoic acid, Hexyl 3-methylbutyrate, Isovaleric acid, hexyl ester (8ci), N-Hexyl iso-valerate, N-Hexyl isopentanoate, hexyl 3-methylbutanoate, hexyl isopentanoate, hexyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| 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 | -2.7917289999999997 |
| Inchi | InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCCOC(=O)CC(C)C |
| Nring | 7.0 |
| 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 Acmella Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1016/j.jep.2018.08.030 - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 3. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1526127 - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700273 - 9. Outgoing r'ship
FOUND_INto/from Juniperus Polycarpos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700273 - 10. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145 - 11. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 14. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 15. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 16. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 17. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 18. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523 - 19. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643433