| CAS Number | 58936-29-1 |
| Catalog Number | AG01DWIL(AGN-PC-00MHP8) |
| Chemical Name | 3-(3-Methylbutoxy)propanenitrile |
| IUPAC Name | 3-(3-methylbutoxy)propanenitrile |
| InChI | InChI=1S/C8H15NO/c1-8(2)4-7-10-6-3-5-9/h8H,3-4,6-7H2,1-2H3 |
| InChI Key | YPLSXACEKBMGTH-UHFFFAOYSA-N |
| MDL Number | MFCD09929612 |
| Molecular Formula | C8H15NO |
| Molecular Weight | 141.2108 |
| SMILES | CC(CCOCCC#N)C |
| Synonyms | 3-(3-Methylbutoxy)propanenitrile,
58936-29-1,
beta-isoamyloxypropionitrile,
3-Isopentyloxypropanenitrile,
CTK1E8551,
DTXSID30540141,
Propanenitrile, 3-(3-methylbutoxy)-,
AKOS000172858,
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| Complexity | 112 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 141.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 141.214g/mol |
| Monoisotopic Mass | 141.115g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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