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Diethyl 2,2,5,5-tetramethylhexanedioate

CAT: 1266-JH323467Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH323467Size:1 Each
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CAS Number
5238-36-8
Stability
Hygroscopic
Molecular Formula
C14H26O4
Molecular Weight
258.35
Product Name Synonym
Pentanoic acid,2-methyl-,1,1-diethylpropyl ester
Physical Properties
Clear colorless liquid
Safety Statements
S16-S26-S36/37/39-S45
Density
0.968g/cm3
Flash Point
106oC
Melting Point
70-75oC (lit.)

Chemical Information

Diethyl 2,2,5,5-tetramethylhexanedioate
CAS Number5238-36-8
PubChem CID301523
IUPAC Namediethyl 2,2,5,5-tetramethylhexanedioate
Molecular FormulaC14H26O4
Molecular Weight258.35
XLogP3.2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count18
Formal Charge0
Complexity262
SMILES
CCOC(=O)C(C)(C)CCC(C)(C)C(=O)OCC
InChI
InChI=1S/C14H26O4/c1-7-17-11(15)13(3,4)9-10-14(5,6)12(16)18-8-2/h7-10H2,1-6H3
InChIKey
VATBUMYEQCVEBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diethyl 2,2,5,5-tetramethylhexanedioate
CAS: 5238-36-8
CID: 301523
Formula: C14H26O4
MW: 258.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight258.35
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass258.18310931
Monoisotopic Mass258.18310931
Topological Polar Surface Area52.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity262
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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