| CAS Number | 80120-35-0 |
| Catalog Number | AG00G4K9(AGN-PC-0WCBNZ) |
| Chemical Name | ethyl 2-(4-butylphenyl)-2-oxoacetate |
| IUPAC Name | ethyl 2-(4-butylphenyl)-2-oxoacetate |
| InChI | InChI=1S/C14H18O3/c1-3-5-6-11-7-9-12(10-8-11)13(15)14(16)17-4-2/h7-10H,3-6H2,1-2H3 |
| InChI Key | BZIQPQASSBKVPG-UHFFFAOYSA-N |
| MDL Number | MFCD06201705 |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.2909 |
| SMILES | C(=O)(C(=O)OCC)c1ccc(CCCC)cc1 |
| Synonyms | Ethyl 4-n-butylbenzoylformate,
80120-35-0,
ethyl 2-(4-butylphenyl)-2-oxoacetate,
AC1MBYZZ,
SCHEMBL2123187,
ZINC4255729,
9929AE,
AKOS006022075,
FS-4303,
(4-butylphenyl)oxoacetic acid ethyl ester,
BC4314941,
C14H18O3,
ZINC04255729,
CID2758813,
|
| Complexity | 252 |
| 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 | 7 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number