4-Methylpentyl isovalerate
PubChem CID: 71587815
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| Compound Synonyms | 4-Methylpentyl isovalerate, Isohexyl 3-methylbutanoate, 4-Methylpentyl-3-methylbutanoate, 4-Methyl pentyl isovalerate, BAA4VZ0OYF, UNII-BAA4VZ0OYF, FEMA No. 4347, 4-Methyl pentyl isovalerate [FHFI], 850309-45-4, Butanoic acid, 3-methyl-, 4-methylpentyl ester, 4-Methylpentyl 3-methylbutanoate, DTXSID60234102, SCHEMBL18338892, DTXCID20156593, Butanoic acid 3-methyl-, 4-methylpentyl ester, Q27274561 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | It is used as a food additive . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBSHDOVFGRHFJF-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.366 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.341 |
| Compound Name | 4-Methylpentyl isovalerate |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.693929 |
| Inchi | InChI=1S/C11H22O2/c1-9(2)6-5-7-13-11(12)8-10(3)4/h9-10H,5-8H2,1-4H3 |
| Smiles | CC(C)CCCOC(=O)CC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients