5-[4-(Ethylthio)phenyl]-5-oxovaleric acid

Base Information

• Chemical Name: 5-[4-(Ethylthio)phenyl]-5-oxovaleric acid
• CAS No.: 845790-39-8
• Molecular Formula: C13H16O3S
• Molecular Weight: 252.33
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60374552
• Wikidata: Q82163167
• Mol file: 845790-39-8.mol

Synonyms:845790-39-8;5-[4-(ethylthio)phenyl]-5-oxovaleric acid;5-(4-Ethylthiophenyl)-5-oxovaleric acid;5-(4-ethylsulfanylphenyl)-5-oxopentanoic acid;DTXSID60374552;MFCD06201687;AKOS016022649;5-(4-Ethylthiophenyl)-5-oxovalericacid;5-[4-(ETHYLSULFANYL)PHENYL]-5-OXOPENTANOIC ACID

Chemical Property of 5-[4-(Ethylthio)phenyl]-5-oxovaleric acid

Chemical Property:

• Vapor Pressure: 2.08E-09mmHg at 25°C
• Boiling Point: 464°C at 760 mmHg
• PKA: 4.59±0.10(Predicted)
• Flash Point: 234.4°C
• PSA: 79.67000
• Density: 1.19g/cm³
• LogP: 3.23620
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 252.08201554
• Heavy Atom Count: 17
• Complexity: 257

Purity/Quality:

5-[4-(Ethylthio)phenyl]-5-oxovalericacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC1=CC=C(C=C1)C(=O)CCCC(=O)O