Octadecanoic acid, 9-(sulfooxy)-, 1-butyl ester

Base Information

• Chemical Name: Octadecanoic acid, 9-(sulfooxy)-, 1-butyl ester
• CAS No.: 122-53-2
• Molecular Formula: C22H44 O6 S
• Molecular Weight: 435.63822
• European Community (EC) Number: 204-553-0
• UNII: O38Y433Y05
• DSSTox Substance ID: DTXSID70881060
• Nikkaji Number: J297.777J
• Wikidata: Q27285270
• Mol file: 122-53-2.mol

Synonyms:Octadecanoic acid, 9-(sulfooxy)-, 1-butyl ester;butyl 9-sulfooxyoctadecanoate;122-53-2;Butyl 9-(sulfooxy)stearate;1-Butyl 9-(sulphonatooxy)octadecanoate;UNII-O38Y433Y05;EINECS 204-553-0;O38Y433Y05;Oleic acid, butyl ester, sulfated;UNII-NHT06689A0;butyl 9-(sulfooxy)octadecanoate;SCHEMBL23830128;C22H44O6S;DTXSID70881060;NHT06689A0;EINECS 270-273-0;C22-H44-O6-S;Butyl 9(or 10)-(sulphooxy)octadecanoate;9-(Hydroxysulfonyloxy)stearic acid butyl ester;Q27285270;Octadecanoic acid, 9(or 10)-(sulfooxy)-, 1-butyl ester;OCTADECANOIC ACID, 9-HYDROXY-, BUTYL ESTER, HYDROGEN SULFATE

Chemical Property of Octadecanoic acid, 9-(sulfooxy)-, 1-butyl ester

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: -3.44±0.18(Predicted)
• Flash Point: °C
• PSA: 98.28000
• Density: 1.038g/cm³
• LogP: 7.46990
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 22
• Exact Mass: 436.28586029
• Heavy Atom Count: 29
• Complexity: 472

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)O