Methyl isovalerate
PubChem CID: 11160
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| Compound Synonyms | Methyl isovalerate, Methyl 3-methylbutanoate, 556-24-1, Methyl isopentanoate, Methyl 3-methylbutyrate, Isovaleric acid, methyl ester, Butanoic acid, 3-methyl-, methyl ester, Methyl isovalerianate, FEMA No. 2753, Isovaleric Acid Methyl Ester, Methyl isovalerate (natural), 3-Methylbutanoic acid methyl ester, EINECS 209-117-3, Methyl iso-valerate, isopentanoic acid methyl ester, BRN 1699922, UNII-QPS4788198, QPS4788198, METHYL ISOVALERATE [MI], DTXSID5060300, METHYL ISOVALERATE [FCC], FEMA 2753, METHYL ISOVALERATE [FHFI], 3-methyl-butanoic acid methyl ester, 4-02-00-00897 (Beilstein Handbook Reference), UN 2400, methylisovalerate, UN2400, MFCD00042866, Isovaleric acid-methyl ester, Methyl 3-methylbutanoic acid, Methyl isovalerate [UN2400] [Flammable liquid], SCHEMBL112862, DTXCID2041911, CHEBI:89832, Methyl isovalerate, >=99%, FG, 3-methyl-butyric acid methyl ester, BBL011395, LMFA07010950, STL146498, AKOS005721109, HY-W540636, Methyl isovalerate, >=98.0% (GC), Methyl isovalerate, analytical standard, AS-40996, DB-003722, I0198, NS00012914, EN300-220515, Methyl isovalerate [UN2400] [Flammable liquid], Q27162017, 209-117-3 |
|---|---|
| Ghose Rule | False |
| 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 | COC=O)CCC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Methyl 3-methylbutanoate is a flavouring ingredient, it has a pungent apple-like odour. It is found in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. It is also found in peas, peppermint oil and gruyere de comte cheese. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQAGVSWESNCJJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.753 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.515 |
| Synonyms | 3-Methyl-2-oxobutanoic acid, 3-Methylbutanoic acid methyl ester, Butanoic acid, 3-methyl-, methyl ester, FEMA 2753, Isovaleric acid, methyl ester, Methyl 3-methylbutanoate, Methyl 3-methylbutyrate, Methyl isopentanoate, Methyl isovalerate, Methyl isovalerate [UN2400] [Flammable liquid], Methyl isovalerianate, Methyl 3-methylbutanoic acid, methyl 3-methylbutanoate, methyl isovalerate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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 | -1.508792 |
| Inchi | InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 |
| Smiles | CC(C)CC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 4. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 5. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 7. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699077 - 8. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1404497 - 9. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005 - 11. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698524 - 12. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643433