4-Methyl-4-nitrovaleraldehyde

CAT: 0127-OR1078573-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1078573-01Size:5 g

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CAS Number

57620-49-2

Synonyms

4-Methyl-4-nitropentanal

Purity

>90.0%

Smiles

CC (C) (CCC=O) [N+] (=O) [O-]

Chemical Information

4-Methyl-4-nitrovaleraldehyde

CAS Number	57620-49-2
PubChem CID	12264009
IUPAC Name	4-methyl-4-nitropentanal
Molecular Formula	C6H11NO3
Molecular Weight	145.16
XLogP	0.4
Topological Polar Surface Area	62.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	10
Formal Charge	0
Complexity	136

SMILES

CC(C)(CCC=O)[N+](=O)[O-]

InChI

InChI=1S/C6H11NO3/c1-6(2,7(9)10)4-3-5-8/h5H,3-4H2,1-2H3

InChIKey

YDVAFDALOGXWTO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57620-49-2

CID: 12264009

Formula: C6H11NO3

MW: 145.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	145.16
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	145.07389321
Monoisotopic Mass	145.07389321
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR940897-01	Methyl 4-methyl-4-nitropentanoate
PC1021811-01	Methyl 4- ((4-fluorophenoxy) methyl) benzoate
OR1013824-01	Methyl 4- ((4-Formylphenoxy) Methyl) Benzoate
PC1002183	Methyl 4,4,4-trifluoroacetoacetate
PC5167	Methyl 4,4,4-trifluorocrotonate
PC5516-01	Methyl 4,4,4-trifluorobutyrate
PC5165-01	Methyl 4,4,4-trifluoroacetoacetate
OR471320-01	Methyl 4,4,4-Trichlorobutanoate
OR1092028	Methyl 4-methyl-α-oxobenzeneacetate
OR93898-01	Methyl 4,4-dimethoxybutanoate

Catalog	Name
sc-486287	4-Methyl-4-nitrovaleraldehyde
sc-228548	Methyl 4-methyl-4-nitropentanoate
sc-263653	Methyl 4,4,4-trifluorocrotonate
sc-263652	Methyl 4,4,4-trifluorobutyrate
455573-01	Methyl 4,4,4-trifluoroacetoacetate
WCA23500-01	Methyl 4,4,4-trimethoxybutanoate
016395	4-[ (4-Methoxyphenyl) methyl]-4-methyl-2-phenyl-
DXC58253-01	Methyl 4-[ (4-fluorophenyl) methyl]oxane-4-carboxylate
MBS6046722-01	4-[(4-Methoxyphenyl)methyl]-4-methyl-2-phenyl-
GRA47062-01	Methyl 4-[ (4-bromophenoxy) methyl]benzoate