Isopropyl isovalerate
PubChem CID: 61914
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| Compound Synonyms | Isopropyl isovalerate, 32665-23-9, Isopropyl 3-methylbutanoate, propan-2-yl 3-methylbutanoate, Isopropyl isopentanoate, Isopropyl isovalianate, iso-Propyl iso-valerate, 1-Methylethyl 3-methylbutanoate, Isopropyl 3-methylbutyrate, Butanoic acid, 3-methyl-, 1-methylethyl ester, FEMA No. 2961, Isovaleric acid, isopropyl ester, UNII-7EVG31L4J8, 7EVG31L4J8, FEMA 2961, EINECS 251-145-3, AI3-33617, DTXSID6067707, ISOPROPYL ISOVALERATE [FHFI], isopropylisovalerat, Isopropyl 3-methylbutanoate #, SCHEMBL127431, Isopropyl 3-methylbutanoic acid, DTXCID9038553, CHEBI:179939, LMFA07010922, 3-methyl-butyric acid isopropyl ester, AKOS006243396, DA-33481, Butanoic acid,3-methyl-,1-methylethyl ester, NS00012737, Q27268172, 251-145-3 |
|---|---|
| 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 | CCCC=O)OCC)C)))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in pineapple fruit flavouring. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl 3-methylbutanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | ZOIRKXLFEHOVER-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-Methylethyl 3-methylbutanoate, 9-heptacosanone, Butanoic acid, 3-methyl-, 1-methylethyl ester, FEMA 2961, Iso-propyl iso-valerate, Isopropyl 3-methylbutanoate, Isopropyl 3-methylbutyrate, Isopropyl isopentanoate, Isopropyl isovalerate, Isopropyl isovalianate, Isovaleric acid, isopropyl ester, Isopropyl 3-methylbutanoic acid, 9-Heptacosanone, iso-Propyl iso-valerate, iso-propyl iso-valerate, isoprenyl isovalerate, isopropyl 3-methyl butanoate, isopropyl 3-methylbutanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl isovalerate |
| Kingdom | Organic compounds |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 |
| Inchi | InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3 |
| Smiles | CC(C)CC(=O)OC(C)C |
| 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 Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207 - 2. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1107512