| CAS Number | 856255-87-3 |
| Catalog Number | AG00IDQ5(AGN-PC-045GLX) |
| Chemical Name | 2H-Pyran-4-carbonitrile, tetrahydro-4-methyl- |
| IUPAC Name | 4-methyloxane-4-carbonitrile |
| InChI | InChI=1S/C7H11NO/c1-7(6-8)2-4-9-5-3-7/h2-5H2,1H3 |
| InChI Key | OIHJPJRYKCFRAL-UHFFFAOYSA-N |
| MDL Number | MFCD13180512 |
| Molecular Formula | C7H11NO |
| Molecular Weight | 125.1683 |
| SMILES | N#CC1(C)CCOCC1 |
| Synonyms | 4-METHYLTETRAHYDRO-2H-PYRAN-4-CARBONITRILE,
856255-87-3,
4-methyloxane-4-carbonitrile,
2H-Pyran-4-carbonitrile, tetrahydro-4-methyl-,
SCHEMBL1192477,
DTXSID00635033,
OIHJPJRYKCFRAL-UHFFFAOYSA-N,
MFCD13180512,
ZINC83119825,
AKOS014313146,
SB13634,
AK673268,
AS-38337,
X-2327,
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| Complexity | 138 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 125.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 125.171g/mol |
| Monoisotopic Mass | 125.084g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number