Benzyl methyl malonate

CAT: 0127-OR74289-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR74289-01Size:1 g

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CAS Number

52267-39-7

MDL Number

MFCD00008461

Purity

98%

Smiles

O=C(OC)CC(OCC1=CC=CC=C1)=O

Chemical Information

1-Benzyl 3-methyl propanedioate

CAS Number	52267-39-7
PubChem CID	572135
IUPAC Name	3-O-benzyl 1-O-methyl propanedioate
Molecular Formula	C11H12O4
Molecular Weight	208.21
XLogP	2
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	15
Formal Charge	0
Complexity	219

SMILES

COC(=O)CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey

IAUZDBFOEWAQFE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 52267-39-7

CID: 572135

Formula: C11H12O4

MW: 208.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.21
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	208.07355886
Monoisotopic Mass	208.07355886
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	219
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
OR1041246-01	Diethyl 2- (benzyl (methyl) amino) malonate
OR944575-01	Mono-benzyl malonate
OR4154	Benzyl tert-butyl malonate
OR25586-01	Methyl potassium malonate
OR350045-01	Tert-Butyl methyl malonate
OR110787	Dimethyl methyl (4-nitrophenyl) malonate
OR1877-01	Benzyl methyl sulphone
OR1012365-01	Benzyl Methyl Sulfide
OR11451	Dimethyl (5-methyl-2,4-dinitrophenyl) malonate
OR1064868-01	Diethyl 2,2-bis ((benzyloxy) methyl) malonate