2-Ethyl-5-carboxypentyl phthalate

Base Information

• Chemical Name: 2-Ethyl-5-carboxypentyl phthalate
• CAS No.: 40809-41-4
• Molecular Formula: C16H20 O6
• Molecular Weight: 308.3264
• DSSTox Substance ID: DTXSID20873152
• Nikkaji Number: J2.146.229B
• Wikidata: Q27225619
• Metabolomics Workbench ID: 74835
• Mol file: 40809-41-4.mol

Synonyms:2-ethyl-5-carboxypentyl phthalate

Chemical Property of 2-Ethyl-5-carboxypentyl phthalate

Chemical Property:

• Vapor Pressure: 1.78E-11mmHg at 25°C
• Boiling Point: 516.1 °C at 760 mmHg
• Flash Point: 188.2 °C
• PSA: 100.90000
• Density: 1.231 g/cm³
• LogP: 2.82270
• Storage Temp.: Hygroscopic, -20?C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), DMSO (Soluble), Methanol (Sparingly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 308.12598835
• Heavy Atom Count: 22
• Complexity: 392

Purity/Quality:

99% ^*data from raw suppliers

racMono(5-carboxy-2-ethylpentyl)Phthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
• Uses: Mono(5-carboxy-2-ethylpentyl) Phthalate is a metabolite of Bis(2-ethylhexyl) Phthalate (DEHP) (B433850). Bis(2-ethylhexyl) Phthalate (DEHP) (B433850) metabolite.

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