Isopentyl-(Z)-but-2-enoate

Chemical name	Isopentyl-(Z)-but-2-enoate
CAS number	10482-55-0
Flavouring type	substances
FL No.	09.596
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5366155
IUPAC Name	3-methylbutyl (Z)-2-methylbut-2-enoate
InChI	InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-
InChI Key	ZARFDQHJMNVNLE-UITAMQMPSA-N
Canonical SMILES	CC=C(C)C(=O)OCCC(C)C
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	5
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 i D S C A A A A A A A A A A A C A E A A E A A B A A A I Q A C E A A E A A A A I Y A A A A A 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	170.131
Exact Mass	170.131
XLogP3	None
XLogP3-AA	3.0
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+	0.9610
Human Intestinal Absorption	HIA+	0.9903
Caco-2 Permeability	Caco2+	0.7079
P-glycoprotein Substrate	Non-substrate	0.6607
P-glycoprotein Inhibitor	Non-inhibitor	0.7638
P-glycoprotein Inhibitor	Non-inhibitor	0.8398
Renal Organic Cation Transporter	Non-inhibitor	0.8555
Distribution
Subcellular localization	Mitochondria	0.5813
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8515
CYP450 2D6 Substrate	Non-substrate	0.8801
CYP450 3A4 Substrate	Substrate	0.5561
CYP450 1A2 Inhibitor	Non-inhibitor	0.7638
CYP450 2C9 Inhibitor	Non-inhibitor	0.9317
CYP450 2D6 Inhibitor	Non-inhibitor	0.9384
CYP450 2C19 Inhibitor	Non-inhibitor	0.8886
CYP450 3A4 Inhibitor	Non-inhibitor	0.9571
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7964
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9328
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9235
AMES Toxicity	Non AMES toxic	0.9131
Carcinogens	Carcinogens	0.5491
Fish Toxicity	High FHMT	0.7512
Tetrahymena Pyriformis Toxicity	High TPT	0.9830
Honey Bee Toxicity	High HBT	0.8587
Biodegradation	Ready biodegradable	0.9779
Acute Oral Toxicity	III	0.7348
Carcinogenicity (Three-class)	Non-required	0.4925

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3687	LogS
Caco-2 Permeability	1.4149	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5099	LD50, mol/kg
Fish Toxicity	0.7966	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0319	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.