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Dimethyl 2-propan-2-ylpropanedioate

CAT: 1266-JH316989Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
51122-91-9
HS Code
2917190090
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C8H14O4
Molecular Weight
174.19
Product Name Synonym
Isopropylmalonsaeure-dimethylester
Physical Properties
Liquid

Chemical Information

Dimethyl isopropylmalonate
CAS Number51122-91-9
PubChem CID583329
IUPAC Namedimethyl 2-propan-2-ylpropanedioate
Molecular FormulaC8H14O4
Molecular Weight174.19
XLogP1.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count12
Formal Charge0
Complexity158
SMILES
CC(C)C(C(=O)OC)C(=O)OC
InChI
InChI=1S/C8H14O4/c1-5(2)6(7(9)11-3)8(10)12-4/h5-6H,1-4H3
InChIKey
HVNFMZHHKRLLNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl isopropylmalonate
CAS: 51122-91-9
CID: 583329
Formula: C8H14O4
MW: 174.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.19
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass174.08920892
Monoisotopic Mass174.08920892
Topological Polar Surface Area52.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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