2-Phenylethyl Tiglate Details

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Physical and Chemical properties

PUBCHEM ID	5357002
Molecular Weight (g/mol)	204.265
Molecular Formula	C13H16O2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
IUPAC Name	2-phenylethyl (E)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(C)/C(=O)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEY	KVMWYGAYARXPOL-QDEBKDIKSA-N
Solubility Level	3
Vapour Pressure	-2.273

Absorption and Metabolism information

XLOGP3 AA	3.3
CACTVS TPSA	26.3
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	3.472
EXT CYP2D6#Prediction	1

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Non-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	2.68499 g/kg_body_weight
Ocular Irritancy	Mild
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	Geranium		Pelargonium roseum essential oil
2	Geranium, Rose Scented Geranium	Kelkar	Pelargonium graveolens Kelkar essential oil