Benzyl crotonate

Chemical name	Benzyl crotonate
CAS number	65416-24-2
Flavouring type	substances
FL No.	09.314
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5356259
IUPAC Name	benzyl (E)-but-2-enoate
InChI	InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+
InChI Key	NCPTYZLUYHXITE-QHHAFSJGSA-N
Canonical SMILES	CC=CC(=O)OCC1=CC=CC=C1
Molecular Formula	C11H12O2
Wikipedia	(E)-benzyl crotonate

From Pubchem

Property Name	Property Value
Molecular Weight	176.215
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	179.0
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 C M g I J i K A M R i C M A A k w A E I q Y e A w C 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	176.084
Exact Mass	176.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9796
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8703
P-glycoprotein Substrate	Non-substrate	0.7592
P-glycoprotein Inhibitor	Non-inhibitor	0.9389
P-glycoprotein Inhibitor	Non-inhibitor	0.8966
Renal Organic Cation Transporter	Non-inhibitor	0.8382
Distribution
Subcellular localization	Mitochondria	0.6691
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7652
CYP450 2D6 Substrate	Non-substrate	0.9385
CYP450 3A4 Substrate	Non-substrate	0.7434
CYP450 1A2 Inhibitor	Inhibitor	0.6829
CYP450 2C9 Inhibitor	Non-inhibitor	0.9032
CYP450 2D6 Inhibitor	Non-inhibitor	0.9539
CYP450 2C19 Inhibitor	Non-inhibitor	0.8395
CYP450 3A4 Inhibitor	Non-inhibitor	0.9691
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6120
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9373
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9807
AMES Toxicity	Non AMES toxic	0.8792
Carcinogens	Non-carcinogens	0.5637
Fish Toxicity	High FHMT	0.9236
Tetrahymena Pyriformis Toxicity	High TPT	0.9993
Honey Bee Toxicity	High HBT	0.7992
Biodegradation	Ready biodegradable	0.8075
Acute Oral Toxicity	III	0.9418
Carcinogenicity (Three-class)	Non-required	0.6755

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9404	LogS
Caco-2 Permeability	1.7105	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6841	LD50, mol/kg
Fish Toxicity	0.5078	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5862	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyloxycarbonyls
Intermediate Tree Nodes	Not available
Direct Parent	Benzyloxycarbonyls
Alternative Parents	Organic oxides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Enoate esters Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyloxycarbonyl - Fatty acid ester - Fatty acyl - 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.