| CAS Number | 500891-66-7 |
| Catalog Number | AG006W0C(AGN-PC-0WB3IJ) |
| Chemical Name | 1-(2,5-Dimethylthiophen-3-yl)butan-1-one |
| IUPAC Name | 1-(2,5-dimethylthiophen-3-yl)butan-1-one |
| InChI | InChI=1S/C10H14OS/c1-4-5-10(11)9-6-7(2)12-8(9)3/h6H,4-5H2,1-3H3 |
| InChI Key | MCYYNHOPHDOATQ-UHFFFAOYSA-N |
| MDL Number | MFCD08059889 |
| Molecular Formula | C10H14OS |
| Molecular Weight | 182.2826 |
| NSC Number | 170822 |
| SMILES | C1(C(CCC)=O)C=C(SC=1C)C |
| Synonyms | 500891-66-7,
1-(2,5-dimethylthiophen-3-yl)butan-1-one,
1-(2,5-DIMETHYL-3-THIENYL)BUTAN-1-ONE,
NSC170822,
AC1L6TDF,
CTK4J2123,
DTXSID30305459,
CHEMBRDG-BB 4012561,
ZINC1692669,
MFCD08059889,
AKOS009348515,
NSC-170822,
AJ-30154,
1-(2,5-Dimethyl-3-thienyl)-1-butanone,
Y-3456,
CID298608,
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| Complexity | 167 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.281g/mol |
| Monoisotopic Mass | 182.077g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 45.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number