3-Octyl Acetate Details

---

Physical and Chemical properties

PUBCHEM ID	521238
Molecular Weight (g/mol)	172.265
Molecular Formula	C10H20O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
IUPAC Name	octan-3-yl acetate
Canonical SMILES	CCCCCC(CC)OC(C)=O
PUBCHEM IUPAC INCHIKEY	STZUZYMKSMSTOU-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-0.51

Absorption and Metabolism information

XLOGP3 AA	3.4
CACTVS TPSA	26.3
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	3.163
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	3.71666 g/kg_body_weight
Ocular Irritancy	None
Hepatotoxic#Prediction	0
Effected Human Genes	ACHE, SLC22A6, FOS, CYP4A11, MPZ, ITGA2, FPR1, PPARG, FASN, POR, CYB5A, PTK2B, NTS, CYCS, DGKQ, SLC2A1, CAV1, CD59

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	Peppermint	CIM-Madhuras	Mentha piperita CIm-Madhuras essential oil
2	Peppermint	CIM-Indus	Mentha piperita CIM-Indus essential oil
3	Peppermint	CIMAP-Patra	Mentha piperita CIMAP-Patra essential oil