| CAS Number | 946572-73-2 |
| Catalog Number | AG01EPCH(AGN-PC-3H46NA) |
| Chemical Name | 8-methyl-6E-nonenoicacid3-(4-hydroxy-3-methoxyphenyl)-2E-propen-1-ylester |
| IUPAC Name | [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate |
| InChI | InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ |
| InChI Key | ZEWSMOFWZCBFSU-OAMUUVBCSA-N |
| MDL Number | MFCD06249130 |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.4339 |
| SMILES | COC1=C(O)C=CC(/C=C/COC(CCCC/C=C/C(C)C)=O)=C1 |
| Synonyms | capsiconiate,
coniferyl (E)-8-methyl-6-nonenoate,
capsiconiate,
coniferyl (e)-8-methyl-6-nonenoate,
ZINC62592246,
8-methyl-6E-nonenoicacid3-(4-hydroxy-3-methoxyphenyl)-2E-propen-1-ylester,
8-Methyl-6-nonenoic acid (E)-3-(3-methoxy-4-hydroxyphenyl)-2-propenyl ester,
946572-73-2,
|
| Complexity | 400 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 332.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 332.44g/mol |
| Monoisotopic Mass | 332.199g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number