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Mono (2-ethyl-5-hydroxyhexyl) phthalate

CAT: 0804-HY-133677-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133677-01Size:5 mg
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Description
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].
CAS Number
40321-99-1
Product Name Alternative
MEHHP
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology
Purity
99.03
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=CC=C1C(O)=O)OCC(CC)CCC(O)C
Molecular Formula
C16H22O5
Molecular Weight
294.34
Precautions
H315, H319
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.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Mono-2-ethyl-5-hydroxyhexyl phthalate

Mono(2-ethyl-5-hydroxyhexyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol. It has a role as a human xenobiotic metabolite and a human urinary metabolite.

CAS Number40321-99-1
PubChem CID170295
IUPAC Name2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
Molecular FormulaC16H22O5
Molecular Weight294.34
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
CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
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)
InChIKey
RYPQSGURZSTFSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mono-2-ethyl-5-hydroxyhexyl phthalate
CAS: 40321-99-1
CID: 170295
Formula: C16H22O5
MW: 294.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.34
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass294.14672380
Monoisotopic Mass294.14672380
Topological Polar Surface Area83.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity342
Isotope Atom Count0
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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