4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

Base Information

• Chemical Name: 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
• CAS No.: 144092-31-9
• Molecular Formula: C28H36 O5 S
• Molecular Weight: 484.6474
• DSSTox Substance ID: DTXSID10873404
• Nikkaji Number: J2.588.484A
• Wikidata: Q27088587

Synonyms:4-((E)-2-(7-Heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl)benzoic acid;LG-629;LG629;Ro 41-5253;Ro 415253;Ro-41-5253;Ro415253

Chemical Property of 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

Chemical Property:

• Vapor Pressure: 2.16E-18mmHg at 25°C
• Boiling Point: 661.4°C at 760 mmHg
• Flash Point: 353.8°C
• Density: 1.154g/cm³
• XLogP3: 7.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 484.22834542
• Heavy Atom Count: 34
• Complexity: 801

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC1=CC2=C(C=C1C(=CC3=CC=C(C=C3)C(=O)O)C)C(CCS2(=O)=O)(C)C
• Isomeric SMILES: CCCCCCCOC1=CC2=C(C=C1/C(=C/C3=CC=C(C=C3)C(=O)O)/C)C(CCS2(=O)=O)(C)C

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