2-Methylbutyl isovalerate
PubChem CID: 62445
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| Compound Synonyms | 2-Methylbutyl isovalerate, 2445-77-4, 2-Methylbutyl 3-methylbutanoate, 2-Methylbutyl isopentanoate, Butanoic acid, 3-methyl-, 2-methylbutyl ester, Isovaleric acid, 2-methylbutyl ester, 2-Methylbutyl isovalerianate, FEMA No. 3506, 2-methylbutylisovalerate, FEMA 3506, UNII-7G5TZ5034W, DTXSID4041440, 7G5TZ5034W, Fema3506, EINECS 219-496-7, 3-Methylbutanoic acid, 2-methylbutyl ester, AI3-33764, 2-Methylbutyl 3-methylbutyrate, 2-methylbutyl-3-methyl butyrate, DTXCID2021440, 2-Methyl butyl-3-methyl butyrate, 2-METHYLBUTYL ISOVALERATE [FCC], 2-Methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate), (+/-)-2-METHYLBUTYL ISOVALERATE, 2-METHYLBUTYL ISOVALERATE, (+/-)-, 2-METHYLBUTYL 3-METHYLBUTANOATE [FHFI], MFCD00209537, starbld0009588, SCHEMBL574287, CHEMBL3182254, 2-methylbutyl 3-methyl butanoate, CHEBI:179538, 2-Methylbutyl 3-methylbutanoate #, CAA44577, 2-Methylbutyl 3-methylbutanoic acid, Tox21_301592, LMFA07010725, NCGC00255532-01, 2245-77-4, CAS-2445-77-4, DB-003298, M3283, NS00012860, 2-Methylbutyl isovalerate, >=98%, FCC, FG, 2-Methylbutyl isovalerate, natural, >=98%, FCC, FG, Q27268230, 219-496-7 |
|---|---|
| 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 | CCCCOC=O)CCC)C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. 2-Methylbutyl 3-methylbutanoate is found in spearmint. |
| 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 |
| Uniprot Id | Q16236 |
| Iupac Name | 2-methylbutyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYGPPWVXOWCHJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.332 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.892 |
| Synonyms | 2-Methyl butyl-3-methyl butyrate, 2-Methylbutyl 3-methylbutanoate, 2-Methylbutyl isopentanoate, 2-Methylbutyl isovalerate, 2-methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate), 2-Methylbutyl isovalerianate, 3-Methylbutanoic acid, 2-methylbutyl ester, Butanoic acid, 3-methyl-, 2-methylbutyl ester, FEMA 3506, Isovaleric acid, 2-methylbutyl ester, 2-Methylbutyl 3-methylbutanoic acid, 2-Methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate), (syn_isovaleric acid,2-methylbutyl ester), 2-methylbutyl 3-methylbutyrate(= 2-methylbutyl isovalerate), 2-methylbutyl isovalerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylbutyl isovalerate |
| 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 | -2.4461616 |
| Inchi | InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)COC(=O)CC(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 Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476 - 5. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699943 - 6. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 7. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all