Methyl 4-cyanobutanoate

CAT: 0926-RBA12615-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-RBA12615-01Size:0.5 g

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CAS Number

41126-15-2

MDL Number

MFCD12168338

Smiles

COC (=O) CCCC#N

Molecular Formula

C6H9NO2

Molecular Weight

127.14 g/mol

Controlled

Chemical Information

Methyl 4-cyanobutanoate

CAS Number	41126-15-2
PubChem CID	13879654
IUPAC Name	methyl 4-cyanobutanoate
Molecular Formula	C6H9NO2
Molecular Weight	127.14
XLogP	0.4
Topological Polar Surface Area	50.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	133

SMILES

COC(=O)CCCC#N

InChI

InChI=1S/C6H9NO2/c1-9-6(8)4-2-3-5-7/h2-4H2,1H3

InChIKey

UKLXOVLDIFDCED-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 41126-15-2

CID: 13879654

Formula: C6H9NO2

MW: 127.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.14
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	127.063328530
Monoisotopic Mass	127.063328530
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	133
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
XDA07043-01	Ethyl 2-amino-4-cyanobutanoate hydrochloride
GRA47062-01	Methyl 4-[ (4-bromophenoxy) methyl]benzoate
XPD10566-01	4-Methyl-4-[ (methylsulfanyl) methyl]piperidine
ZMA54487-01	Methyl 4-[ (4-nitrophenoxy) methyl]benzoate
DXC58253-01	Methyl 4-[ (4-fluorophenyl) methyl]oxane-4-carboxylate
VLB48281-01	Methyl ({4-[ (morpholin-4-yl) methyl]phenyl}methyl) amine
ZPA82274-01	Methyl 4-[ (chlorosulfonyl) methyl]oxane-4-carboxylate
KWC41755-01	[ (4-Methoxyoxan-4-yl) methyl] (methyl) amine
LBA05738-01	Methyl 2-methyl-4-oxo-4-phenylbutanoate
GWB26529-01	[ (4-Chlorophenyl) (4-fluorophenyl) methyl] (methyl) amine

Catalog	Name
OR926931-01	Methyl 4-cyanobutanoate
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OR1013824-01	Methyl 4- ((4-Formylphenoxy) Methyl) Benzoate
PC1021811-01	Methyl 4- ((4-fluorophenoxy) methyl) benzoate
sc-269503	Methyl 4-[ (4-formylphenoxy) methyl]benzoate
OR1092028	Methyl 4-methyl-α-oxobenzeneacetate
MBS6046722-01	4-[(4-Methoxyphenyl)methyl]-4-methyl-2-phenyl-
016395	4-[ (4-Methoxyphenyl) methyl]-4-methyl-2-phenyl-
OR310783-01	Methyl 4-[ (acetylsulfanyl) methyl]oxane-4-carboxylate
sc-315190	4-[ (3-Methyl-4-nitrophenoxy) methyl]piperidine