Hexanal Details

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Physical and Chemical properties

PUBCHEM ID	6184
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	100.159
Molecular Formula	C6H12O
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
IUPAC Name	hexanal
Canonical SMILES	CCCCCC=O
PUBCHEM IUPAC INCHIKEY	JARKCYVAAOWBJS-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	0.998

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	17.1
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	1.853
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	2.33726 g/kg_body_weight
Ocular Irritancy	Mild
Hepatotoxic#Prediction	0
Effected Human Genes	ALDH7A1,GRM2,ADA,CYP11A1,GRM3,AKR1A1,GUSB,LRAT,FAR2,NR1I3,ACP2,ACP5,ACPT,PON2,PON1,PON3,KL,MECR,FUCA2,AWAT2,ALPI,ALPPL2,ZADH2,TP53I3,ADH1B

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	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				66-25-1	Hexanal

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Chamomile, German chamomile, Gule-babuna	Vallary	Chamomilla recutita Vallary essential oil
2	Starflower		Borago officinalis essential oil
3	Abies sachalinensis		Abies sachalinensis essential oil
4	Chikras		Chukrasia tabularis essential oil