3-Methyl-1-Octyn-3-Ol Details

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Physical and Chemical properties

PUBCHEM ID	90956
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	140.223
Molecular Formula	C9H16O
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
IUPAC Name	3-methyloct-1-yn-3-ol
Canonical SMILES	C#CC(C)(O)CCCCC
PUBCHEM IUPAC INCHIKEY	ZBDMJPAJZFSKPR-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-1.016

Absorption and Metabolism information

XLOGP3 AA	2.2
CACTVS TPSA	20.2
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	3.308
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	Toxic
Rat Oral LD50	1.05644 g/kg_body_weight
Ocular Irritancy	Severe
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

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				23580-51-0	3-Methyl-1-Octyn-3-Ol

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Oliveria		Oliveria decumbens essential oil
2	Water dropwort		Oenanthe crocata essential oil
3	Water dropwort		Oenanthe crocata essential oil