Butyl hex-2-enoate

Chemical name	Butyl hex-2-enoate
CAS number	13416-74-5
Flavouring type	substances
FL No.	09.329
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	575426
IUPAC Name	butyl hex-2-enoate
InChI	InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3
InChI Key	OPVSKLFHWQRZKR-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C=CCCC
Molecular Formula	C10H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	170.252
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	139.0
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 C A 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 A A A E g A B A A A I Q A C E A A E g A A I I Y I 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	170.131
Exact Mass	170.131
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9867
Human Intestinal Absorption	HIA+	0.9974
Caco-2 Permeability	Caco2+	0.8028
P-glycoprotein Substrate	Non-substrate	0.7171
P-glycoprotein Inhibitor	Non-inhibitor	0.8990
P-glycoprotein Inhibitor	Non-inhibitor	0.9410
Renal Organic Cation Transporter	Non-inhibitor	0.8913
Distribution
Subcellular localization	Mitochondria	0.4425
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8307
CYP450 2D6 Substrate	Non-substrate	0.8936
CYP450 3A4 Substrate	Non-substrate	0.6300
CYP450 1A2 Inhibitor	Inhibitor	0.5940
CYP450 2C9 Inhibitor	Non-inhibitor	0.9393
CYP450 2D6 Inhibitor	Non-inhibitor	0.9436
CYP450 2C19 Inhibitor	Non-inhibitor	0.8712
CYP450 3A4 Inhibitor	Non-inhibitor	0.9491
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8039
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9486
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9584
AMES Toxicity	Non AMES toxic	0.7864
Carcinogens	Carcinogens	0.6007
Fish Toxicity	High FHMT	0.8162
Tetrahymena Pyriformis Toxicity	High TPT	0.9522
Honey Bee Toxicity	High HBT	0.8126
Biodegradation	Ready biodegradable	0.9393
Acute Oral Toxicity	III	0.8459
Carcinogenicity (Three-class)	Non-required	0.5973

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4713	LogS
Caco-2 Permeability	1.5111	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5660	LD50, mol/kg
Fish Toxicity	0.9490	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0338	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 Hydrocarbon derivatives Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate 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.