| CAS Number | 2625-27-6 |
| Catalog Number | AG01EILY |
| Chemical Name | 3,3-Dimethyl-1-nitrobutane |
| IUPAC Name | 3,3-dimethyl-1-nitrobutane |
| InChI | InChI=1S/C6H13NO2/c1-6(2,3)4-5-7(8)9/h4-5H2,1-3H3 |
| InChI Key | NHQJMPLFMPCOJO-UHFFFAOYSA-N |
| MDL Number | MFCD31666467 |
| Molecular Formula | C6H13NO2 |
| Molecular Weight | 131.1729 |
| SMILES | CC(CC[N+]([O-])=O)(C)C |
| Synonyms | 2625-27-6,
3,3-dimethylnitrobutane,
3,3-dimethyl-1-nitrobutane,
SCHEMBL678569,
Butane, 3,3-dimethyl-1-nitro-,
|
| Complexity | 98.6 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 131.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 131.175g/mol |
| Monoisotopic Mass | 131.095g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number