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Dimethyl 3-Methylglutaconate

CAT: 0572-TRC-D474725-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D474725-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52313-87-8
Synonyms
3-Methyl-2-pentenedioic Acid Dimethyl Ester; 3-Methyl-glutaconic Acid Dimethyl Ester ; Dimethyl 3-Methylglutaconate; Dimethyl beta-Methylglutaconate
Hazard Statement
No Data Available
Smiles
COC(=O)CC(=CC(=O)OC)C
Molecular Formula
C8H12O4
Molecular Weight
172.18
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dimethyl 3-methylpent-2-enedioate
CAS Number52313-87-8
PubChem CID103619
IUPAC Namedimethyl 3-methylpent-2-enedioate
Molecular FormulaC8H12O4
Molecular Weight172.18
XLogP1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count12
Formal Charge0
Complexity205
SMILES
CC(=CC(=O)OC)CC(=O)OC
InChI
InChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h4H,5H2,1-3H3
InChIKey
GBQBEQOEGMZCOH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl 3-methylpent-2-enedioate
CAS: 52313-87-8
CID: 103619
Formula: C8H12O4
MW: 172.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.18
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass172.07355886
Monoisotopic Mass172.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity205
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-234725Dimethyl 3-methylglutaconate
OR1012923-01Dimethyl 3,3-Thiodipropionate
163862Dimethyl 3,3'-Dithiodipropionate
447155-01Dimethyl 3,3-diacetylpentanedioate
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426768-013,3-Dimethyl Clobazam
RG-D132002-01Dimethyl 3,3'-Disulfanediyldipropanoate
abx181264-01Dimethyl 3,3'-thiodipropionate
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