Roasted butanol

Food Additive Profile
Pubchem ID 62090
CAS 54957-02-7
IUPAC name 3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
Synonyms -
Categories Flavor enhancer
SMILES CC(C(C)SC(C)C(C)S)O
InCheykey InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
Natural nan
E No. -
GHS Siginal -
ADI Value -
Download 3D Conformer :
SDF JSON

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
194.351 2 3 4 46.5

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Good Absorption Optimal Solubility Weaker / Non binder High Non - Inhibitor Toxic

*Prediction Method

Toxicity Predicted Parameters
Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability
Non-Carcinogen Non-Toxic Non-Mutagen Irritant Irritant Irritant Degradable

References

External Links
Resources
  1. PubChem
  2. FDA U.S.Food & Drug Administration



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