Hexyl Butyrate Details

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Physical and Chemical properties

PUBCHEM ID	17525
Molecular Weight (g/mol)	172.265
Molecular Formula	C10H20O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
IUPAC Name	hexyl butanoate
Canonical SMILES	CCCCCCOC(=O)CCCCC
PUBCHEM IUPAC INCHIKEY	XAPCMTMQBXLDBB-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-0.929

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	26.3
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	3.385
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	6.22091 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	Mild
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	Lavendula angustifolia	Sher-e-Kashmir	Lavandula angustifolia sher-e-Kashmir essential oil
2	Broadleaved lavender, spike lavender or Portuguese lavender		Lavandula latifolia essential oil