| CAS Number | 858247-32-2 |
| Catalog Number | AG019OS2(AGN-PC-0WO4UG) |
| Chemical Name | 3-(4-ACETYL-5-METHYLFURAN-2-YL)PROPANOIC ACID |
| IUPAC Name | 3-(4-acetyl-5-methylfuran-2-yl)propanoic acid |
| InChI | InChI=1S/C10H12O4/c1-6(11)9-5-8(14-7(9)2)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13) |
| InChI Key | NYHREHZIVDLXDZ-UHFFFAOYSA-N |
| MDL Number | MFCD07355838 |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.1999 |
| SMILES | CC(C1=C(C)OC(CCC(O)=O)=C1)=O |
| Synonyms | 3-(4-acetyl-5-methylfuran-2-yl)propanoic acid,
3-(4-acetyl-5-methyl-2-furyl)propanoic Acid,
858247-32-2,
AC1Q1JEJ,
AC1OFL69,
SCHEMBL2559479,
CTK7J3001,
ZINC4218726,
AKOS009039746,
MCULE-3774437517,
NE59806,
EN300-15047,
Z118257778,
CID7131315,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.202g/mol |
| Monoisotopic Mass | 196.074g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number