Hexanoic Acid Details

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Physical and Chemical properties

PUBCHEM ID	8892
Molecular Weight (g/mol)	116.158
Molecular Formula	C6H12O2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
IUPAC Name	hexanoic acid
Canonical SMILES	CCCCCC(=O)O
PUBCHEM IUPAC INCHIKEY	FUZZWVXGSFPDMH-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-1.402

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	37.3
BBB Level	2
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	1.83
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Single-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	2.15354 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

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Scotch spearmint	MCAS-2	Mentha X gracilis MCAS-2 essential oil
2	Scotch spearmint	Pratik	Mentha x gracilis Pratik essential oil
3	Psyllium, isabgol or isabhghula	Niharika	Plantago ovata Niharika essential oil
4	Psyllium, isabgol or isabhghula	Mayuri	Plantago ovata Mayuri essential oil
5	Psyllium, isabgol or isabhghula	Nimisha	Plantago ovata Nimisha essential oil
6	Garden heliotrope		Galium odoratum essential oil
7	Star Thistle Honey		Centaurea calcitrapa essential oil
8	Star Thistle Honey		Centaurea calcitrapa essential oil