Butyl 2-methylbut-2(cis)-enoate

Chemical name	Butyl 2-methylbut-2(cis)-enoate
CAS number	7785-64-0
Flavouring type	substances
FL No.	09.321
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5364789
IUPAC Name	butyl (Z)-2-methylbut-2-enoate
InChI	InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5-
InChI Key	RBGFLIOXJWFKKX-YVMONPNESA-N
Canonical SMILES	CCCCOC(=O)C(=CC)C
Molecular Formula	C9H16O2

From Pubchem

Property Name	Property Value
Molecular Weight	156.225
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	148.0
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 A 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 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	156.115
Exact Mass	156.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9623
Human Intestinal Absorption	HIA+	0.9948
Caco-2 Permeability	Caco2+	0.7376
P-glycoprotein Substrate	Non-substrate	0.6548
P-glycoprotein Inhibitor	Non-inhibitor	0.7663
P-glycoprotein Inhibitor	Non-inhibitor	0.8593
Renal Organic Cation Transporter	Non-inhibitor	0.8778
Distribution
Subcellular localization	Mitochondria	0.4869
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8709
CYP450 2D6 Substrate	Non-substrate	0.8821
CYP450 3A4 Substrate	Substrate	0.5074
CYP450 1A2 Inhibitor	Non-inhibitor	0.6329
CYP450 2C9 Inhibitor	Non-inhibitor	0.9335
CYP450 2D6 Inhibitor	Non-inhibitor	0.9190
CYP450 2C19 Inhibitor	Non-inhibitor	0.8620
CYP450 3A4 Inhibitor	Non-inhibitor	0.9244
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9198
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8995
AMES Toxicity	Non AMES toxic	0.8267
Carcinogens	Carcinogens	0.5887
Fish Toxicity	High FHMT	0.5952
Tetrahymena Pyriformis Toxicity	High TPT	0.9778
Honey Bee Toxicity	High HBT	0.8578
Biodegradation	Ready biodegradable	0.9843
Acute Oral Toxicity	III	0.8489
Carcinogenicity (Three-class)	Non-required	0.5257

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8923	LogS
Caco-2 Permeability	1.4023	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3073	LD50, mol/kg
Fish Toxicity	1.0898	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0833	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.