| CAS Number | 14305-31-8 |
| Catalog Number | AG00HWSC(AGN-PC-0PTDZW) |
| Chemical Name | Ethyl 2-(4-methylbenzyl)-3-oxobutanoate |
| IUPAC Name | ethyl 2-[(4-methylphenyl)methyl]-3-oxobutanoate |
| InChI | InChI=1S/C14H18O3/c1-4-17-14(16)13(11(3)15)9-12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3 |
| InChI Key | PGMCRCMQNWICNI-UHFFFAOYSA-N |
| MDL Number | MFCD13961900 |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.2909 |
| SMILES | CC1=CC=C(CC(C(=O)OCC)C(C)=O)C=C1 |
| Synonyms | ethyl 2-(4-methylbenzyl)-3-oxobutanoate,
14305-31-8,
SCHEMBL5326604,
PGMCRCMQNWICNI-UHFFFAOYSA-N,
ALBB-021828,
ZX-AN037417,
MFCD13961900,
AKOS015831204,
MCULE-8394847230,
T3611,
ethyl 2-(4-methylphenylmethyl)-3-oxo-butanoate,
alpha-acetyl-4-methylbenzenepropanoic acid ethyl ester,
benzenepropanoic acid, alpha-acetyl-4-methyl-, ethyl ester,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.126g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.295g/mol |
| Monoisotopic Mass | 234.126g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number