Isoamyl 2-methylbutyrate
PubChem CID: 520326
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| Compound Synonyms | 27625-35-0, 3-Methylbutyl 2-methylbutanoate, Isoamyl 2-methylbutyrate, Isopentyl 2-methylbutyrate, Butanoic acid, 2-methyl-, 3-methylbutyl ester, Isopentyl 2-methylbutanoate, 3-Methylbutyl 2-methylbutyrate, Isoamyl 2-methylbutanoate, Isoamyl alpha-methylbutyrate, 3-Methylbutyl methylbutyrate, FEMA No. 3505, iso-Amyl 2-methyl butyrate, 7LGN25Y6EK, EINECS 248-581-1, 3-Methylbutyl 2-methylbutanoate (natural), AI3-33629, 93803-99-7, ISOAMYL-2-METHYLBUTYRATE, 3-Methylbutyl-2-methyl-butyrate, DTXSID90865387, ISOPENTYL-2-METHYLBUTYRATE, (+/-)-ISOAMYL 2-METHYLBUTYRATE, ISOAMYL 2-METHYLBUTYRATE, (+/-)-, 3-METHYLBUTYL 2-METHYLBUTANOATE [FHFI], Fema 3505, UNII-7LGN25Y6EK, EINECS 298-375-0, Fema3505, Isoamyl 2-methyl butanoate, SCHEMBL891188, DTXCID10813800, CHEBI:179544, LMFA07010757, MFCD00048645, AKOS024437763, AS-75501, Butanoic acid,2-methyl-,3-methylbutyl ester, NS00049527, 3-Methylbutyl 2-methylbutanoate, >=98%, FG, D97785, Q27268520, 3-Methylbutyl 2-methylbutanoate, natural, 70% 3-methylbutyl 2-methylbutanoate basis, 248-581-1 |
|---|---|
| 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 | CCCC=O)OCCCC)C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | 3-Methylbutyl 2-methylbutanoate is a flavouring ingredient. It is found in apple, strawberry, banana, cognac, cider, sherry, red wine, Roman chamomile oil, Scotch spearmint oil and sea buckthorn. |
| 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 | 3-methylbutyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGIRHYHLQKDEPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.976 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.42 |
| Synonyms | 3-Methylbutyl 2-methylbutanoate, 3-Methylbutyl 2-methylbutyrate, 3-Methylbutyl methylbutyrate, 3-methylbutyl-2-methyl-butyrate, Butanoic acid, 2-methyl-, 3-methylbutyl ester, FEMA 3505, iso-Amyl 2-methyl butyrate, Isoamyl 2-methylbutanoate, Isoamyl 2-methylbutyrate, Isoamyl alpha-methylbutyrate, Isopentyl 2-methylbutanoate, Isopentyl 2-methylbutyrate, 3-Methylbutyl 2-methylbutanoic acid, 3-Methylbutyl-2-methyl-butyrate, 2-methyl isoamyl butyrate, isoamyl 2-methylbutyrate, isoamyl, 2-methyl butyrate, isopentyl 2-methylbutyrate, isopentyl-2-methyl butanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl 2-methylbutyrate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5280616 |
| Inchi | InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)C(=O)OCCC(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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833 - 6. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700273 - 12. Outgoing r'ship
FOUND_INto/from Juniperus Polycarpos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700273 - 13. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1878 - 15. Outgoing r'ship
FOUND_INto/from Salvia Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1419 - 16. Outgoing r'ship
FOUND_INto/from Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699390