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
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BB031788
5 g
$499
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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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