Dimethyl methylsuccinate

CAT: 0127-OR942307-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR942307-01Size:1 g

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CAS Number

1604-11-1

MDL Number

MFCD00008449

Purity

98%

Smiles

COC(=O)CC(C)C(=O)OC

Chemical Information

Butanedioic acid, 2-methyl-, 1,4-dimethyl ester

CAS Number	1604-11-1
PubChem CID	15350
IUPAC Name	dimethyl 2-methylbutanedioate
Molecular Formula	C7H12O4
Molecular Weight	160.17
XLogP	0.4
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	153

SMILES

CC(CC(=O)OC)C(=O)OC

InChI

InChI=1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3

InChIKey

NFOQJNGQQXICBY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1604-11-1

CID: 15350

Formula: C7H12O4

MW: 160.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.17
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	160.07355886
Monoisotopic Mass	160.07355886
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	153
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

Catalog	Name
BUP15884	Potassium 2-hydroxy-2-methylsuccinate
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OR1062620-01	Dimethyl mesitylboronate
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OR1023395-01	Dimethyl Carbonotrithioate
OR1038822-01	Dimethyl acetamidomalonate
OR1078826-01	Dimethyl Acetal
BUP19902	Dimethyl phthalate
BUP18658	Dimethyl fumarate
OR911296-01	Dimethyl terephthalate

Catalog	Name
sc-227894	Dimethyl methylsuccinate
sc-255102	Dimethyl (R)-(+)-methylsuccinate
274520-01	Dimethyl (S) - (-) -Methylsuccinate
274519-01	Dimethyl (R) - (+) -Methylsuccinate
T4948	Potassium 2-hydroxy-2-methylsuccinate
HY-W747213	Diethyl 2-hydroxy-3-methylsuccinate-13C
sc-268930	Dimethyl 2,2-dimethyl-malonate
FD62526	Dimethyl Phthalate
FD40109-01	Dimethyl glutarate
FD34694-01	Dimethyl chlorothiophosphate