AromaDb: A Database of Plant's Aroma Molecules

Palmitic Acid Details

: IUPAC Name
hexadecanoic acid
:Chemical Class
Acid
:CAS Registry Number
57-10-3
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID 985
CAS Registry Number 0.0
Aroma Threshold 0.0
Molecular Weight (g/mol) 256.424
Molecular Formula C16H32O2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 14
IUPAC Name hexadecanoic acid
Canonical SMILES CCCCCCCCCCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N
Solubility Level 2
Vapour Pressure -5.661

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA 37.3
BBB Level 0
Absorption Level 1
EXT PPB#Prediction 1
AlogP98 6.392
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Non-Carcinogen
Mouse Male FDA Single-Carcinogen
Rat Female FDA Non-Carcinogen
Rat Male FDA Non-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity Non-Toxic
Rat Oral LD50 7.99705 g/kg_body_weight
Ocular Irritancy None
Hepatotoxic#Prediction 0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards Moderate
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No. Activity Name DetailsReferences (PubMed)Other details EPA (U.S) Clinical Trials (U.S. NIH)
1 57-10-3 Palmitic Acid

Compound Image


2D Structure

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