Dehydroabietyl isothiocyanate

Base Information

• Chemical Name: Dehydroabietyl isothiocyanate
• CAS No.: 115269-93-7
• Molecular Formula: C21H29 N S
• Molecular Weight: 327.52666
• European Community (EC) Number: 673-983-2
• DSSTox Substance ID: DTXSID60921666
• Nikkaji Number: J2.299.635E
• ChEMBL ID: CHEMBL4641168
• Mol file: 115269-93-7.mol

Synonyms:dehydroabietyl isothiocyanate;115269-93-7;(1R,4aS,10aR)-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene;Dehydroabietyl isothiocyanate, tech.;Dehydroabietylisothiocyanate;CHEMBL4641168;DTXSID60921666;AKTYQDWLPBOJTD-PCCBWWKXSA-N;MFCD09025684;18-Isothiocyanatoabieta-8,11,13-triene;A803400;J-003273;(1R,4AS,10AR)-7-ISOPROPYL-1-(ISOTHIOCYANATOMETHYL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE;Phenanthrene,1,2,3,4,4a,9,10,10a-octahydro-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-(1-methylethyl)-,(1r,4as,10ar)-

Chemical Property of Dehydroabietyl isothiocyanate

Chemical Property:

• Vapor Pressure: 1.6E-07mmHg at 25°C
• Boiling Point: 439.8°Cat760mmHg
• Flash Point: 237.4°C
• PSA: 44.45000
• Density: 1.07g/cm³
• LogP: 5.92310
• XLogP3: 7.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 327.20207110
• Heavy Atom Count: 23
• Complexity: 480

Purity/Quality:

98%min ^*data from raw suppliers

DehydroabietylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN=C=S)C
• Isomeric SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN=C=S)C