| CAS Number | 84586-19-6 |
| Catalog Number | AG00IDEI(AGN-PC-0OJ7Z7) |
| Chemical Name | (2E)-4,4-Dimethoxy-3-methylbut-2-enenitrile |
| IUPAC Name | (E)-4,4-dimethoxy-3-methylbut-2-enenitrile |
| InChI | InChI=1S/C7H11NO2/c1-6(4-5-8)7(9-2)10-3/h4,7H,1-3H3/b6-4+ |
| InChI Key | VCEORIKGLMGDRB-GQCTYLIASA-N |
| MDL Number | MFCD28515387 |
| Molecular Formula | C7H11NO2 |
| Molecular Weight | 141.1677 |
| SMILES | COC(OC)C(C)=CC#N |
| Synonyms | 84586-19-6,
SCHEMBL11175352,
ZINC39383638,
(E)-3-Methyl-4,4-dimethoxy-2-butenenitrile,
2-Butenenitrile, 4,4-dimethoxy-3-methyl-, (E)-,
(2E)-4,4-DIMETHOXY-3-METHYLBUT-2-ENENITRILE,
(E)-4,4-Dimethoxy-3-methylbut-2-enenitrile,
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| Complexity | 162 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 141.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 141.17g/mol |
| Monoisotopic Mass | 141.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number