3-Methyl-1-nitrobutane - CAS 627-67-8

Catalog:	BB031788
Product Name:	3-Methyl-1-nitrobutane
CAS:	627-67-8
Synonyms:	3-methyl-1-nitrobutane; 3-methyl-1-nitrobutane

Technical Data

Patents

Computed Properties

IUPAC Name:	3-methyl-1-nitrobutane
Description:	3-Methyl-1-nitrobutane (CAS# 627-67-8 ) is a useful research chemical.
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
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

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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