| CAS Number | 156420-66-5 |
| Catalog Number | AG01CBZQ(AGN-PC-0WP017) |
| Chemical Name | 4,5-Dimethyl-3-hydroxy-2(5H)-furanone-13C2 |
| IUPAC Name | 4-hydroxy-3-methyl-2-(113C)methyl-(213C)2H-furan-5-one |
| InChI | InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/i2+1,4+1 |
| InChI Key | UNYNVICDCJHOPO-NDLBAUGKSA-N |
| Molecular Formula | C6H8O3 |
| Molecular Weight | 130.1112 |
| SMILES | [13CH3][13CH]1OC(=O)C(=C1C)O |
| Synonyms | 4,5-Dimethyl-3-hydroxy-2(5H)-furanone-13C2,
156420-66-5,
Sotolon (5-13C, 5-methyl-13C),
Sugar lactone (5-13C, 5-methyl-13C),
Caramel furanone (5-13C, 5-methyl-13C),
[13C2]-3-Hydroxy-4-methyl-2(5H)-Furanone,
J-009301,
3-Hydroxy-4-methyl-5-methyl-13C-2(5H)-furanone-5-13C,
3-Hydroxy-4-methyl-5-methyl-13C-2(5H)-furanone-5-13C, 99 atom % 13C, 95% (CP),
4-Hydroxy-2,3-di(methyl)-2H-furan-5-one,
|
| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 130.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 2 |
| Molecular Weight | 130.112g/mol |
| Monoisotopic Mass | 130.054g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number