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Mono (2-ethyl-5-hydroxyhexyl) phthalate-d4

CAT: 0804-HY-133677S-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-133677S-01Size:500 µg
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Description
Mono (2-ethyl-5-hydroxyhexyl) phthalate-d4 (MEHHP-d4) is a deuterium labeled Mono (2-ethyl-5-hydroxyhexyl) phthalate. Mono (2-ethyl-5-hydroxyhexyl) phthalate (MEHHP) is an oxidative metabolite of Di (2-ethylhexyl) phthalate (DEHP). Mono (2-ethyl-5-hydroxyhexyl) phthalate may protective sperm DNA damage. Di (2-ethylhexyl) phthalate is the predominant plasticizer added to rigid polyvinyl chloride (PVC) to impart flexibility, temperature tolerance, optical clarity, strength and resistance to kinking[1][2][3].
CAS Number
679789-43-6
Product Name Alternative
MEHHP-d4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Purity
96.23
Solubility
10 mM in DMSO
Smiles
CC(O)CCC(CC)COC(C1=C(C([2H])=C([2H])C([2H])=C1[2H])C(O)=O)=O
Molecular Formula
C16H18D4O5
Molecular Weight
298.37
Precautions
H302, H315, H319, H335
References & Citations
[1]Hauser R. Urinary phthalate metabolites and semen quality: a review of a potential biomarker of susceptibility. Int J Androl. 2008;31 (2) :112-117.|[2]Van Vliet ED, et al. A review of alternatives to di (2-ethylhexyl) phthalate-containing medical devices in the neonatal intensive care unit [published correction appears in J Perinatol. 2012 Aug;32 (8) :648]. J Perinatol. 2011;31 (8) :551-560.|[3]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-246.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4
CAS Number679789-43-6
PubChem CID12080046
IUPAC Name2,3,4,5-tetradeuterio-6-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
Molecular FormulaC16H22O5
Molecular Weight298.37
XLogP2.5
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity342
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCC(C)O)[2H])[2H]
InChI
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)/i4D,5D,6D,7D
InChIKey
RYPQSGURZSTFSX-UGWFXTGHSA-N
Chemical Structure
2D Structure
2D structure of Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4
CAS: 679789-43-6
CID: 12080046
Formula: C16H22O5
MW: 298.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.37
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass298.17183078
Monoisotopic Mass298.17183078
Topological Polar Surface Area83.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity342
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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