Hexyl (E)-but-2-enoate

Chemical name	Hexyl (E)-but-2-enoate
CAS number	1617-25-0
Flavouring type	substances
FL No.	09.578
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5366038
IUPAC Name	hexyl (E)-but-2-enoate
InChI	InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+
InChI Key	MZNHUHNWGVUEAT-XBXARRHUSA-N
Canonical SMILES	CCCCCCOC(=O)C=CC
Molecular Formula	C10H18O2
Wikipedia	(2Z)-hexyl 2-butenoate

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 A A A A I C A A A A E A A B A I A I Q A C E A A E A A A A I Y G A Q 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
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	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9864
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.8052
P-glycoprotein Substrate	Non-substrate	0.6762
P-glycoprotein Inhibitor	Non-inhibitor	0.8765
P-glycoprotein Inhibitor	Non-inhibitor	0.8146
Renal Organic Cation Transporter	Non-inhibitor	0.8704
Distribution
Subcellular localization	Plasma membrane	0.4591
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8536
CYP450 2D6 Substrate	Non-substrate	0.8900
CYP450 3A4 Substrate	Non-substrate	0.6145
CYP450 1A2 Inhibitor	Inhibitor	0.5902
CYP450 2C9 Inhibitor	Non-inhibitor	0.9404
CYP450 2D6 Inhibitor	Non-inhibitor	0.9270
CYP450 2C19 Inhibitor	Non-inhibitor	0.9332
CYP450 3A4 Inhibitor	Non-inhibitor	0.9367
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7514
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9096
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8721
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Carcinogens	0.5589
Fish Toxicity	High FHMT	0.9476
Tetrahymena Pyriformis Toxicity	High TPT	0.9978
Honey Bee Toxicity	High HBT	0.7820
Biodegradation	Ready biodegradable	0.9027
Acute Oral Toxicity	III	0.8627
Carcinogenicity (Three-class)	Non-required	0.6571

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2281	LogS
Caco-2 Permeability	1.2418	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7092	LD50, mol/kg
Fish Toxicity	0.2122	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5497	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.