(E)-2-Phenylethyl 2-butenoate

Chemical name	(E)-2-Phenylethyl 2-butenoate
CAS number	68141-20-8
COE number	10880
Flavouring type	substances
FL No.	09.684
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5354304
IUPAC Name	2-phenylethyl (E)-but-2-enoate
InChI	InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+
InChI Key	DVHGIHSWUYRIPZ-QHHAFSJGSA-N
Canonical SMILES	CC=CC(=O)OCCC1=CC=CC=C1
Molecular Formula	C12H14O2

From Pubchem

Property Name	Property Value
Molecular Weight	190.242
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	191.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A M R C C M A A k w A E I q Y e A w K A O 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	190.099
Exact Mass	190.099
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	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9790
Human Intestinal Absorption	HIA+	0.9962
Caco-2 Permeability	Caco2+	0.8455
P-glycoprotein Substrate	Non-substrate	0.7446
P-glycoprotein Inhibitor	Non-inhibitor	0.9128
P-glycoprotein Inhibitor	Non-inhibitor	0.9341
Renal Organic Cation Transporter	Non-inhibitor	0.7914
Distribution
Subcellular localization	Mitochondria	0.5080
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7644
CYP450 2D6 Substrate	Non-substrate	0.9177
CYP450 3A4 Substrate	Non-substrate	0.6725
CYP450 1A2 Inhibitor	Inhibitor	0.6780
CYP450 2C9 Inhibitor	Non-inhibitor	0.9068
CYP450 2D6 Inhibitor	Non-inhibitor	0.9439
CYP450 2C19 Inhibitor	Non-inhibitor	0.7076
CYP450 3A4 Inhibitor	Non-inhibitor	0.9448
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6254
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8530
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9669
AMES Toxicity	Non AMES toxic	0.7988
Carcinogens	Non-carcinogens	0.7107
Fish Toxicity	High FHMT	0.7950
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.7498
Biodegradation	Ready biodegradable	0.8549
Acute Oral Toxicity	III	0.9258
Carcinogenicity (Three-class)	Non-required	0.6079

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8671	LogS
Caco-2 Permeability	1.7555	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6575	LD50, mol/kg
Fish Toxicity	0.4191	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8090	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 Benzene and substituted derivatives Hydrocarbon derivatives Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fatty acid ester - Benzenoid - Monocyclic benzene moiety - 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 - Aromatic homomonocyclic 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.