| CAS Number | 99698-80-3 |
| Catalog Number | AG01BHF9(AGN-PC-00FS46) |
| Chemical Name | 2-(Propan-2-yl)furan-3-carboxylic acid |
| IUPAC Name | 2-propan-2-ylfuran-3-carboxylic acid |
| InChI | InChI=1S/C8H10O3/c1-5(2)7-6(8(9)10)3-4-11-7/h3-5H,1-2H3,(H,9,10) |
| InChI Key | HIPLOIXCLUJDOD-UHFFFAOYSA-N |
| MDL Number | MFCD20639748 |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.1632 |
| SMILES | CC(C1=C(C(O)=O)C=CO1)C |
| Synonyms | 2-(propan-2-yl)furan-3-carboxylic acid,
99698-80-3,
3-Furancarboxylic acid, 2-(1-methylethyl)-,
2-isopropyl-3-furoic acid,
SCHEMBL18472951,
2-isopropyl-furan-3-carboxylic acid,
ZINC36419759,
AKOS015905983,
I14-22445,
Z1956828784,
2-propan-2-ylfuran-3-carboxylic Acid,
CID11768780,
|
| Complexity | 153 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 154.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 154.165g/mol |
| Monoisotopic Mass | 154.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number