3-Methyl-1-nitrobutane - CAS 627-67-8
Catalog: |
BB031788 |
Product Name: |
3-Methyl-1-nitrobutane |
CAS: |
627-67-8 |
Synonyms: |
Butane, 3-methyl-1-nitro-; 1-Nitro-3-methylbutane; nitro-3-methylbutane; 4-nitro-2-methylbutane |
IUPAC Name: | 3-methyl-1-nitrobutane |
Molecular Weight: | 117.15 |
Molecular Formula: | C5H11NO2 |
Canonical SMILES: | CC(C)CC[N+](=O)[O-] |
InChI: | InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3 |
InChI Key: | FEJLPMVSVDSKHJ-UHFFFAOYSA-N |
Boiling Point: | 156.3 °C at 760 mmHg |
Purity: | 95% |
Density: | 0.943 g/cm3 |
LogP: | 1.83240 |
Publication Number | Title | Priority Date |
US-2020148634-A1 | Acly inhibitors and uses thereof | 20181109 |
WO-2020097408-A1 | Acly inhibitors and uses thereof | 20181109 |
US-2019254322-A1 | Sweetness enhancing volatile compositions and methods of increasing perceived sweetness of a comestible | 20160916 |
EP-3463362-A1 | Substituted tetrahydroisoquinoline compounds useful as gpr120 agonists | 20160525 |
US-2019161448-A1 | Substituted tetrahydroisoquinoline compounds useful as gpr120 agonists | 20160525 |
Complexity: | 75 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 117.078978594 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 117.078978594 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 45.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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