Heptanol Details

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Physical and Chemical properties

PUBCHEM ID	8129
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	116.201
Molecular Formula	C7H16O
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
IUPAC Name	heptan-1-ol
Canonical SMILES	CCCCCCCO
PUBCHEM IUPAC INCHIKEY	BBMCTIGTTCKYKF-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-0.607

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	20.2
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	2.339
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	Toxic
Rat Oral LD50	2.02736 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	Mild
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				111-70-6	Heptanol

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	American wild mint		Mentha essential canadensis essential oil