Hex-3-enyl-2-ethylbutyrate

Chemical name	Hex-3-enyl-2-ethylbutyrate
CAS number	233666-04-1
Flavouring type	substances
FL No.	09.884
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	3023392
IUPAC Name	hex-3-enyl 2-ethylbutanoate
InChI	InChI=1S/C12H22O2/c1-4-7-8-9-10-14-12(13)11(5-2)6-3/h7-8,11H,4-6,9-10H2,1-3H3
InChI Key	LFDWLVXNYKQQBT-UHFFFAOYSA-N
Canonical SMILES	CCC=CCCOC(=O)C(CC)CC
Molecular Formula	C12H22O2

From Pubchem

Property Name	Property Value
Molecular Weight	198.306
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	169.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E Q A A I A A I A A A A K A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	198.162
Exact Mass	198.162
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9792
Human Intestinal Absorption	HIA+	0.9949
Caco-2 Permeability	Caco2+	0.7519
P-glycoprotein Substrate	Non-substrate	0.6975
P-glycoprotein Inhibitor	Non-inhibitor	0.8660
P-glycoprotein Inhibitor	Non-inhibitor	0.7333
Renal Organic Cation Transporter	Non-inhibitor	0.8742
Distribution
Subcellular localization	Mitochondria	0.4419
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8422
CYP450 2D6 Substrate	Non-substrate	0.8923
CYP450 3A4 Substrate	Non-substrate	0.5849
CYP450 1A2 Inhibitor	Non-inhibitor	0.5452
CYP450 2C9 Inhibitor	Non-inhibitor	0.9253
CYP450 2D6 Inhibitor	Non-inhibitor	0.9260
CYP450 2C19 Inhibitor	Non-inhibitor	0.9347
CYP450 3A4 Inhibitor	Non-inhibitor	0.9409
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7266
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8925
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8746
AMES Toxicity	Non AMES toxic	0.7289
Carcinogens	Carcinogens	0.5959
Fish Toxicity	High FHMT	0.9075
Tetrahymena Pyriformis Toxicity	High TPT	0.9986
Honey Bee Toxicity	High HBT	0.8258
Biodegradation	Ready biodegradable	0.7271
Acute Oral Toxicity	III	0.9465
Carcinogenicity (Three-class)	Non-required	0.6882

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9379	LogS
Caco-2 Permeability	1.1934	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7885	LD50, mol/kg
Fish Toxicity	0.6865	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6714	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.