| CAS Number | 106200-41-3 |
| Catalog Number | AG008U7F(AGN-PC-0MUP0D) |
| Chemical Name | Methyl 4-(4-oxobutyl)benzoate |
| IUPAC Name | methyl 4-(4-oxobutyl)benzoate |
| InChI | InChI=1S/C12H14O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-9H,2-4H2,1H3 |
| InChI Key | PKKOQVAJFXOJOA-UHFFFAOYSA-N |
| MDL Number | MFCD09753703 |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.2378 |
| SMILES | O=CCCCC1=CC=C(C(=O)OC)C=C1 |
| Synonyms | methyl 4-(4-oxobutyl)benzoate,
106200-41-3,
4-(4-CARBOMETHOXYPHENYL)BUTANAL,
Benzoic acid, 4-(4-oxobutyl)-, methyl ester,
4-(4-Oxobutyl)benzoic acid methyl ester,
SCHEMBL1446036,
CTK6I9925,
4-(4-carbomethoxyphenyl) butanal,
4-(4-carbomethoxyphenyl)-butanal,
PKKOQVAJFXOJOA-UHFFFAOYSA-N,
ZINC33994147,
4-(4-methoxycarbonylphenyl)butyraldehyde,
4-(4-oxo-butyl)-benzoic acid methyl ester,
Z2762,
C12H14O3,
ACN-040793,
CID9859111,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.241g/mol |
| Monoisotopic Mass | 206.094g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number