| CAS Number | 27675-38-3 |
| Catalog Number | AG002UEC(AGN-PC-0O8IT1) |
| Chemical Name | 1-Butene, 3-methyl-1-nitro-, (1E)- |
| IUPAC Name | (E)-3-methyl-1-nitrobut-1-ene |
| InChI | InChI=1S/C5H9NO2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3/b4-3+ |
| InChI Key | ARGNGGCUTGQKIA-ONEGZZNKSA-N |
| MDL Number | MFCD11226257 |
| Molecular Formula | C5H9NO2 |
| Molecular Weight | 115.1305 |
| SMILES | CC(C)/C=C/N(=O)=O |
| Synonyms | 3-methyl-1-nitrobut-1-ene,
27675-38-3,
33972-66-6,
(1E)-3-methyl-1-nitrobut-1-ene,
beta-isopropyl-nitroethylene,
1-Nitro-3-methyl-1-butene,
(E)-1-Isopropyl-2-nitroethene,
(E)-3-Methyl-1-nitrobut-1-ene,
MFCD11226257,
ZINC21304287,
AKOS011598862,
CS-0037831,
TL80073678,
(E)-3-methyl-1-nitro-but-1-ene,
CID11789177,
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| Complexity | 102 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 115.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 115.132g/mol |
| Monoisotopic Mass | 115.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number