Butalbital Impurity 2

CAT: 1299-RM-B230002-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B230002-01Size:10 mg

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CAS Number

59726-40-8

Synonyms

Diethyl 2-allyl-2-isobutylmalonate

Molecular Formula

C14H24O4

Molecular Weight

256.34

Target Alternative Name

Butalbital

Product Name Synonym

Diethyl 2-allyl-2-isobutylmalonate

Chemical Information

Diethyl allylisobutylmalonate

CAS Number	59726-40-8
PubChem CID	108820
IUPAC Name	diethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
Molecular Formula	C14H24O4
Molecular Weight	256.34
XLogP	3.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	18
Formal Charge	0
Complexity	276

SMILES

CCOC(=O)C(CC=C)(CC(C)C)C(=O)OCC

InChI

InChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3

InChIKey

QCQKKJOWCKVCLE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 59726-40-8

CID: 108820

Formula: C14H24O4

MW: 256.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	256.34
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	256.16745924
Monoisotopic Mass	256.16745924
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	276
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
RM-B230003-01	Butalbital Impurity 3
RM-B230001-01	Butalbital Impurity 1
RM-G271002-01	Gc376 Impurity 2; Nirmatrelvir Impurity
RM-V192041-01	Valsartan Impurity 41; Sacubitril Impurity 2
RM-V192107-01	Valsartan Impurity 107; Amlodipine Impurity 2
RM-S060226-01	Sofosbuvir Impurity 2; Sofosbuvir Impurity V
RM-K200339-01	Ketoconazole Impurity 39; Itraconazole Impurity 2
RM-I231002-01	Ivacaftor Impurity 2
RM-M030611-01	Micafungin Impurity 2
RM-M071202-01	Miglitol Impurity 2

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