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Mono-2-ethylhexyl Phthalate Glucuronide

CAT: 0572-TRC-M542500-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M542500-10MGSize:10 mg
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CAS Number
59348-65-1
Synonyms
1-(2-Ethylhexyl 1,2-Benzenedicarboxylate) beta-D-Glucopyranuronic Acid
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CCCCC(CC)COC(=O)c1ccccc1C(=O)O[C@@H]2O[C@@H]([C@@H](O)C(O)[C@H]2O)C(=O)O
Molecular Formula
C22H30O10
Molecular Weight
454.47
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid

See also: Phthalate 2-ethylhexyl (annotation moved to).

CAS Number59348-65-1
PubChem CID185938
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC22H30O10
Molecular Weight454.5
XLogP2.9
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count32
Formal Charge0
Complexity638
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1
InChIKey
UDJLVIABEVCMKC-OUTMRZRFSA-N
Chemical Structure
2D Structure
2D structure of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid
CAS: 59348-65-1
CID: 185938
Formula: C22H30O10
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass454.18389715
Monoisotopic Mass454.18389715
Topological Polar Surface Area160 Ų
Heavy Atom Count32
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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