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Mono (2-ethyl-5-hydroxyhexyl) phthalate

CAT: 0013-GTR19250353Size: 1 mgDry Ice: NoHazardous: No
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Description
MEHHP is a key oxidative metabolite of the plasticizer DEHP, commonly used in PVC. It serves as a primary biomarker in human biomonitoring and toxicological research to assess DEHP exposure and its metabolic pathways in both in vivo and in vitro studies.
CAS Number
40321-99-1
Product Name Alternative
MEHHP
Field of Research
Metabolism Research
Solubility
DMSO:80 mg/mL (271.79 mM) ;10% DMSO+40% PEG300+5% Tween-80+45% Saline:3.3 mg/mL (11.21 mM)
Smiles
O=C (O) C=1C=CC=CC1C (=O) OCC (CC) CCC (O) C
Molecular Formula
C16H22O5
Molecular Weight
294.34
Storage Conditions
-20°C
Notes
For research use only.

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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