Compound Summary

General Compound Information


Hexanal is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.
HEXANAL;  Caproaldehyde;  66-25-1;  Hexaldehyde;  Caproic aldehyde;
FlavorDB ID
Molecular Weight
Molecular Formula
Openeye Can Smiles
IUPAC Inchikey
Compound Classification
  • ClassyFire Ontology
Compound Quality
smell 7.968e-4 µmol/L details
smell green, grassy 3.994e-4 µmol/L details
smell green, grassy 3.994e-4 µmol/L details
smell green, grassy 2.396e-2 µmol/L details
smell green, grassy 9.984e-2 µmol/L details
smell grassy 2.396e-2 µmol/L guava details
smell grassy 2.396e-2 µmol/L guava details
smell 1.577e+0 µmol/L bartlett pear brandy details
smell green, grassy 1.577e+0 µmol/L bartlett pear brandy details
smell green 2.396e-2 µmol/L chicken egg omlette details
smell green, grasy 8.776e-1 µmol/L rum details
smell 2.396e-2 µmol/L licorice details
smell grassy, green 2.396e-2 µmol/L tomato details
smell green, grassy 2.396e-2 µmol/L orange juice details
smell 4.200e+1 µg/kg gluten-free rice breadwheat bread details
smell green, grassy 2.396e-2 µmol/L jackfruit pulp details
smell green, grasy 2.396e-2 µmol/L cempedak details
smell grassy, fatty, lettuce heart water details
smell grassy, fatty, lettuce heart 4.496e-2 µmol/L water details
Compound Toxicity and Food Additive Safety (OFAS)
Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database
IDENTIFICATION AND USE: Hexaldehyde is a colorless liquid. It is not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses. Hexanal is used in fruit flavors and, when highly diluted, in perfumery for obtaining fruity notes. It is also used in organic synthesis of plasticizers, rubber chemicals, dyes, synthetic resins, insecticides.
HUMAN EXPOSURE AND TOXICITY: Twelve healthy volunteers were exposed to 0, 2, and 10 ppm n-hexanal for 2 hours at rest in a balanced order. Ratings of discomfort in the eyes and nose, solvent smell, and headache increased significantly with the level of exposure. Frequency of blinking was significantly increased at 10 ppm. No effects on pulmonary function and nasal swelling were detected, except a not-significant tendency to increased nasal obstruction at 10 ppm. No clear effects on plasma inflammatory markers (C-reactive protein and interleukin-6) were observed. /It was concluded that/ two hours of exposure to n-hexanal results in mild irritation at 10 ppm, with no apparent adversity at 2 ppm. n-Hexanal at 0.1% depressed motility of human spermatozoa but never rendered the sperm completely immotile. The increased concentrations of lower molecular weight aldehydes, including hexanal, may interfere with cholesterol transport and gap junctional intercellular communication.
ANIMAL STUDIES: Acute exposures to the concentrated vapor for 1 hour or to 2000 ppm for 4 hours result in mortality to rats and is cytotoxic to rat hepatocytes. Rats receiving diets containing hexyl aldehyde for 3 wk showed decrease in serum cholesterol and triglyceride. Hexanal stimulates dopamine release but does not inhibit dopamine uptake in the brain striatum of rats. Hexanal influenced the length of time virgin female mice engage in the maternal crouching behavior. Hexanal was mutagenic in mammalian cells. Hexanal produced DNA single-strand breaks, or lesions which were converted to breaks in alkali.
Source: DrugBank or Hazardous Substances Data Bank (HSDB)
Food Additive Safety (OFAS)
HEXANAL is used for FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.
Receptor REFERENCE EC50 [µM] Effective Concentration [µM]
OR1G1 details Activated
OR2W1 details Activated
Consensus Spectra
Spectrum Type Spectrum View Description Polarity
Experimental GCMS view GCMS positive