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1-[2-(2-Hydroxyethoxy)ethyl] Hexanedioic Acid Ester

CAT: 0572-TRC-H117190-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H117190-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117197-81-6
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OCCOCCOC(=O)CCCCC(=O)O
Molecular Formula
C10 H18 O6
Molecular Weight
234.246
InChI
InChI=1S/C10H18O6/c11-5-6-15-7-8-16-10(14)4-2-1-3-9(12)13/h11H,1-8H2,(H,12,13)
Additionnal Information
IUPAC name: 6-[2-(2-hydroxyethoxy)ethoxy]-6-oxohexanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Hexanedioic acid, ester with 2,2'-oxybis(ethanol)
CAS Number117197-81-6
PubChem CID100919
IUPAC Name6-[2-(2-hydroxyethoxy)ethoxy]-6-oxohexanoic acid
Molecular FormulaC10H18O6
Molecular Weight234.25
XLogP-0.6
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count16
Formal Charge0
Complexity203
SMILES
C(CCC(=O)OCCOCCO)CC(=O)O
InChI
InChI=1S/C10H18O6/c11-5-6-15-7-8-16-10(14)4-2-1-3-9(12)13/h11H,1-8H2,(H,12,13)
InChIKey
BATDEVCTYREDAX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexanedioic acid, ester with 2,2'-oxybis(ethanol)
CAS: 117197-81-6
CID: 100919
Formula: C10H18O6
MW: 234.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight234.25
XLogP3-0.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass234.11033829
Monoisotopic Mass234.11033829
Topological Polar Surface Area93.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity203
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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