| CAS Number | 94112-78-4 |
| Catalog Number | AG01AK3P(AGN-PC-0007WR) |
| Chemical Name | 1,3-Diethyl 2-(3-methylphenyl)propanedioate |
| IUPAC Name | diethyl 2-(3-methylphenyl)propanedioate |
| InChI | InChI=1S/C14H18O4/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3 |
| InChI Key | FFYIODITVDPTDF-UHFFFAOYSA-N |
| MDL Number | MFCD17338841 |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.2903 |
| SMILES | CCOC(C(C1=CC(C)=CC=C1)C(OCC)=O)=O |
| Synonyms | 1,3-diethyl 2-(3-methylphenyl)propanedioate,
94112-78-4,
diethyl 2-m-tolylmalonate,
SCHEMBL1491141,
FFYIODITVDPTDF-UHFFFAOYSA-N,
diethyl 2-(3-methylphenyl)malonate,
ZINC52248298,
AKOS006082892,
MCULE-4868868075,
NE23833,
(3-Methylphenyl)malonic acid diethyl ester,
EN300-82626,
Z1250132772,
|
| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.294g/mol |
| Monoisotopic Mass | 250.121g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number