| CAS Number | 1249752-31-5 |
| Catalog Number | AG009WQP(AGN-PC-0WA727) |
| Chemical Name | 2-Pentanoyl-3-picoline |
| IUPAC Name | 1-(3-methylpyridin-2-yl)pentan-1-one |
| InChI | InChI=1S/C11H15NO/c1-3-4-7-10(13)11-9(2)6-5-8-12-11/h5-6,8H,3-4,7H2,1-2H3 |
| InChI Key | XVXSJQRANAUTCA-UHFFFAOYSA-N |
| MDL Number | MFCD16820170 |
| Molecular Formula | C11H15NO |
| Molecular Weight | 177.2429 |
| SMILES | CCCCC(=O)c1ncccc1C |
| Synonyms | 2-Pentanoyl-3-picoline,
1249752-31-5,
1-(3-methylpyridin-2-yl)pentan-1-one,
KM3833,
ZINC53779695,
AKOS011913760,
Z8844,
C11H15NO,
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| Complexity | 168 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.247g/mol |
| Monoisotopic Mass | 177.115g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 30A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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