| CAS Number | 17361-58-9 |
| Catalog Number | AG001Z33(AGN-PC-0JU7VN) |
| Chemical Name | 4-Methyl-2-oxo-1,3-dioxane |
| IUPAC Name | 4-methyl-1,3-dioxan-2-one |
| InChI | InChI=1S/C5H8O3/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3 |
| InChI Key | OVDQEUFSGODEBT-UHFFFAOYSA-N |
| MDL Number | MFCD31631262 |
| Molecular Formula | C5H8O3 |
| Molecular Weight | 116.1152 |
| SMILES | O=C1OCCC(C)O1 |
| Synonyms | 4-methyl-1,3-dioxan-2-one,
4-methyl-2-oxo-1,3-dioxane,
17361-58-9,
1,3-dioxan-2-one, 4-methyl-,
SCHEMBL162755,
alpha-methyltrimethylene carbonate,
CTK0E4267,
DTXSID90458233,
CS-0062234,
CID11194316,
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| Complexity | 99.8 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 116.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 116.116g/mol |
| Monoisotopic Mass | 116.047g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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