Methyl pivalate
PubChem CID: 69027
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| Compound Synonyms | Methyl pivalate, Methyl trimethylacetate, 598-98-1, Propanoic acid, 2,2-dimethyl-, methyl ester, methyl 2,2-dimethylpropanoate, Pivalic acid, methyl ester, UNII-BFX9W386OX, BFX9W386OX, DTXSID4027234, tert-C4H9COOCH3, EINECS 209-959-1, 2,2-Dimethylpropanoic acid methyl ester, DTXCID607234, 2,2-Dimethyl-propionic acid methyl ester, methyl pivaloate, PIVALIC ACID METHYL ESTER, MFCD00008843, Methyl 2,2dimethylpropionate, SCHEMBL15139, CHEMBL32422, Methyl trimethylacetate, 99%, Trimethylacetic Acid Methyl Ester, Methyl pivalate, analytical standard, Tox21_200448, AKOS009157158, 2,2Dimethylpropanoic acid, methyl ester, 2,2-Dimethylpropionic Acid Methyl Ester, NCGC00248622-01, NCGC00258002-01, CAS-598-98-1, Propanoic acid, 2,2dimethyl, methyl ester, DB-072717, NS00034266, P0462, Methyl pivalate, for GC/MS, >=99.9% (GC), Q2717340, 209-959-1 |
|---|---|
| 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)CC)C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 89.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,2-dimethylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | CNMFHDIDIMZHKY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl pivalate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl pivalate |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3 |
| Smiles | CC(C)(C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776