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Dimethyl trans-3-Hexenedioate

CAT: 0572-TRC-D473145-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D473145-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
25126-93-6
Hazard Statement
No Data Available
Smiles
COC(=O)C\C=C\CC(=O)OC
Molecular Formula
C8 H12 O4
Molecular Weight
172.18
InChI
InChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-4H,5-6H2,1-2H3/b4-3+
Additionnal Information
IUPAC name: dimethyl (E)-hex-3-enedioate
Shipping Conditions
Room Temperature

Chemical Information

Dimethyl (E)-hex-3-enedioate
CAS Number25126-93-6
PubChem CID5372575
IUPAC Namedimethyl (E)-hex-3-enedioate
Molecular FormulaC8H12O4
Molecular Weight172.18
XLogP0.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity163
SMILES
COC(=O)C/C=C/CC(=O)OC
InChI
InChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKey
CPSQPCGPYWRIPB-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl (E)-hex-3-enedioate
CAS: 25126-93-6
CID: 5372575
Formula: C8H12O4
MW: 172.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.18
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass172.07355886
Monoisotopic Mass172.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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