2-Methoxyisopropylcyanoacetate

CAT: 0926-HBA80479Size: 2.5 gDry Ice: NoHazardous: No

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CAT#:0926-HBA80479Size:2.5 g

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CAS Number

32804-79-8

MDL Number

MFCD00151835

Smiles

CC (COC) OC (=O) CC#N

Molecular Formula

C7H11NO3

Molecular Weight

157.17 g/mol

Controlled

Chemical Information

2-Methoxy-1-methylethyl cyanoacetate

CAS Number	32804-79-8
PubChem CID	542339
IUPAC Name	1-methoxypropan-2-yl 2-cyanoacetate
Molecular Formula	C7H11NO3
Molecular Weight	157.17
XLogP	0.3
Topological Polar Surface Area	59.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	170

SMILES

CC(COC)OC(=O)CC#N

InChI

InChI=1S/C7H11NO3/c1-6(5-10-2)11-7(9)3-4-8/h6H,3,5H2,1-2H3

InChIKey

JUTDWYGWGYSOSZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 32804-79-8

CID: 542339

Formula: C7H11NO3

MW: 157.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	157.17
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	157.07389321
Monoisotopic Mass	157.07389321
Topological Polar Surface Area	59.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	170
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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