Isopropyl 2-methylbutyrate
PubChem CID: 522214
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| Compound Synonyms | Isopropyl 2-methylbutyrate, 66576-71-4, Isopropyl 2-methylbutanoate, propan-2-yl 2-methylbutanoate, FEMA 3699, Butanoic acid, 2-methyl-, 1-methylethyl ester, FEMA No. 3699, 1-Methylethyl 2-methylbutanoate, Isopropyl 2-methyIbutyrate, 2-Propyl 2-methylbutanoate, isopropyl 2-methyl butyrate, UNII-3429OS9G6T, 3429OS9G6T, EINECS 266-411-4, AI3-33626, DTXSID3047550, 2-METHYLBUTANOIC ACID 1-METHYLETHYL ESTER, ISOPROPYL 2-METHYLBUTYRATE [FHFI], (+/-)-ISOPROPYL 2-METHYLBUTYRATE, ISOPROPYL 2-METHYLBUTYRATE, (+/-)-, 2-Methylbutyric Acid Isopropyl Ester, MFCD00085203, starbld0009590, Fema3699, Isopropyl-2-methylbutanoat, SCHEMBL580557, Isopropyl 2-methylbutanoic acid, DTXCID1027550, CHEBI:179936, Isopropyl 2-methylbutyrate, >=98%, LMFA07010920, AKOS009117978, CS-0365151, I0736, NS00019574, Q27256322, 266-411-4 |
|---|---|
| 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 | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl 2-methylbutanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | DIRDKDDFAMNBNY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-Methylethyl 2-methylbutanoate, 2-propyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 1-methylethyl ester, FEMA 3699, Isopropyl 2-methyIbutyrate, Isopropyl 2-methylbutanoate, Isopropyl 2-methylbutyrate, Isopropyl 2-methylbutanoic acid, 2-Propyl 2-methylbutanoate, Isopropyl 2-methyibutyrate, isopropyl 2-methyl butanoate, isopropyl 2-methylbutanoate, isopropyl 2-methylbutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl 2-methylbutyrate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3 |
| Smiles | CCC(C)C(=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 Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624 - 2. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699820 - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207