| CAS Number | 1240526-46-8 |
| Catalog Number | AG01A9MP(AGN-PC-0WOBSG) |
| Chemical Name | 2-(2,5-Dimethylfuran-3-yl)propanoic acid |
| IUPAC Name | 2-(2,5-dimethylfuran-3-yl)propanoic acid |
| InChI | InChI=1S/C9H12O3/c1-5-4-8(7(3)12-5)6(2)9(10)11/h4,6H,1-3H3,(H,10,11) |
| InChI Key | VRBWDWLCLDOQOB-UHFFFAOYSA-N |
| MDL Number | MFCD14602283 |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.1898 |
| SMILES | CC(C1=C(C)OC(C)=C1)C(O)=O |
| Synonyms | 2-(2,5-dimethylfuran-3-yl)propanoic acid,
1240526-46-8,
AC1Q1LG6,
AKOS008146366,
MCULE-4979587282,
NE55554,
EN300-65547,
|
| Complexity | 179 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.192g/mol |
| Monoisotopic Mass | 168.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
Lot Number