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Hexanedioic Acid 1-(3-Hydroxy-2,2-dimethylpropyl) Ester

CAT: 0572-TRC-H294295-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H294295-250MGSize:250 mg
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CAS Number
856322-18-4
Synonyms
Adipic Acid (1,4-Butanedicarboxylic Acid, Hexanedioic Acid) Ester with Neopentyl Glycol; Neopentyl Glycol Adipate (monomer)
Hazard Statement
No Data Available
Smiles
CC(C)(CO)COC(=O)CCCCC(=O)O
Molecular Formula
C11H20O5
Molecular Weight
232.27
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Hexanedioic acid, ester with 2,2-dimethyl-1,3-propanediol

Neopentyl glycol adipate is a medium-chain fatty acid.

CAS Number856322-18-4
PubChem CID112408
IUPAC Name6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
Molecular FormulaC11H20O5
Molecular Weight232.27
XLogP0.8
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count16
Formal Charge0
Complexity235
SMILES
CC(C)(CO)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C11H20O5/c1-11(2,7-12)8-16-10(15)6-4-3-5-9(13)14/h12H,3-8H2,1-2H3,(H,13,14)
InChIKey
UEGQJTSGVSBXCN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexanedioic acid, ester with 2,2-dimethyl-1,3-propanediol
CAS: 856322-18-4
CID: 112408
Formula: C11H20O5
MW: 232.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.27
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass232.13107373
Monoisotopic Mass232.13107373
Topological Polar Surface Area83.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity235
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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Alternative Products

CatalogName
451876-01Hexanedioic Acid 1- (3-Hydroxy-2,2-dimethylpropyl) Ester
462556Phthalic Acid 1- (1,2-dimethylpropyl) Ester
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sc-478430Phthalic Acid Bis (1,2-dimethylpropyl) Ester
462557Phthalic Acid 1- (1,2-dimethylpropyl) Ester-d4
462561Phthalic Acid Bis (1,2-dimethylpropyl) Ester-d4
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4181962-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Butyl Ester
OR82481-01(R) -2- (2-Phenylacetamido) hexanedioic acid
4181942-Hydroxy-1,2,3-propanetricarboxylic Acid 1-Butyl Ester

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