Methyl 4-methylvalerate
PubChem CID: 17008
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| Compound Synonyms | METHYL 4-METHYLPENTANOATE, Methyl 4-methylvalerate, 2412-80-8, Methyl isocaproate, Methyl isohexanoate, Pentanoic acid, 4-methyl-, methyl ester, Methyl isobutylacetate, Valeric acid, 4-methyl-, methyl ester, methyl 4-methyl valerate, 4-Methylvaleric acid methyl ester, FEMA No. 2721, FEMA 2721, J4R2BY5GJT, 4-methylpentanoic acid methyl ester, EINECS 219-320-9, DTXSID0062393, 4-Methylvaleric acid, methyl ester, METHYL 4-METHYLVALERATE [FHFI], UNII-J4R2BY5GJT, 4-Methylpentanoic Acid Methyl Ester, Methyl 4-Methylpentanoate, Methyl 4-Methylvalerate, Methyl Isocaproate, Methyl Isohexanoate, methyl-4-methylpentanoate, SCHEMBL125808, DTXCID7037008, CHEBI:179994, Methyl 4-methylvalerate, >=97%, LMFA07010953, AKOS008903317, Pentanoic acid,4-methyl-,methyl ester, AS-86425, DB-080822, NS00012933, Q27281203, 219-320-9 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Methyl 4-methylpentanoate is a member of the class of compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Thus, methyl 4-methylpentanoate is considered to be a fatty ester lipid molecule. Methyl 4-methylpentanoate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 4-methylpentanoate can be found in fruits, which makes methyl 4-methylpentanoate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBCOVKHULBZKNY-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.089 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.487 |
| Synonyms | Methyl 4-methylpentanoic acid, 4-Methylpentanoic acid methyl ester, 4-Methylvaleric acid, methyl ester, FEMA 2721, Methyl 4-methylvalerate, Methyl isobutylacetate, Methyl isocaproate, Pentanoic acid, 4-methyl-, methyl ester, Valeric acid, 4-methyl-, methyl ester, Methylisocaproic acid |
| Compound Name | Methyl 4-methylvalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.6935594 |
| Inchi | InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 |
| Smiles | CC(C)CCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid methyl 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 Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all