| CAS Number | 16466-25-4 |
| Catalog Number | AG00AQJQ(AGN-PC-00GIT4) |
| Chemical Name | Methyl (2E)-3,4,4-trimethylpent-2-enoate |
| IUPAC Name | methyl (E)-3,4,4-trimethylpent-2-enoate |
| InChI | InChI=1S/C9H16O2/c1-7(9(2,3)4)6-8(10)11-5/h6H,1-5H3/b7-6+ |
| InChI Key | UNEGESGXUGUEAS-VOTSOKGWSA-N |
| MDL Number | MFCD22586690 |
| Molecular Formula | C9H16O2 |
| Molecular Weight | 156.2221 |
| SMILES | COC(=O)C=C(/C)C(C)(C)C |
| Synonyms | METHYL (2E)-3,4,4-TRIMETHYLPENT-2-ENOATE,
16466-25-4,
SCHEMBL13479225,
KM4059,
ZINC36447953,
FCH3475552,
FCH5316127,
BBV-44255816,
(E)-3,4,4-Trimethyl-2-pentenoic acid methyl ester,
CID11805004,
Methyl (E)-3,4,4-trimethylpent-2-enoate,
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| Complexity | 173 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 156.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 156.225g/mol |
| Monoisotopic Mass | 156.115g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number