3-Methylbut-3-en-1-yl butyrate

Chemical name	3-Methylbut-3-en-1-yl butyrate
CAS number	54702-13-5
Flavouring type	substances
FL No.	09.897
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6429316
IUPAC Name	3-methylbut-3-enyl butanoate
InChI	InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h2,4-7H2,1,3H3
InChI Key	QXWHISNFDZLFAV-UHFFFAOYSA-N
Canonical SMILES	CCCC(=O)OCCC(=C)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	6
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 D A C g g A I C C A A A B A C I A g D S C A A A A A A g A A A A A A E A A A g A A B A A A Q A C A A A E 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 A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	156.115
Exact Mass	156.115
XLogP3	None
XLogP3-AA	2.7
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9399
Human Intestinal Absorption	HIA+	0.9933
Caco-2 Permeability	Caco2+	0.7304
P-glycoprotein Substrate	Non-substrate	0.6019
P-glycoprotein Inhibitor	Non-inhibitor	0.7175
P-glycoprotein Inhibitor	Non-inhibitor	0.8650
Renal Organic Cation Transporter	Non-inhibitor	0.8472
Distribution
Subcellular localization	Mitochondria	0.4789
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9016
CYP450 2D6 Substrate	Non-substrate	0.8788
CYP450 3A4 Substrate	Non-substrate	0.5737
CYP450 1A2 Inhibitor	Non-inhibitor	0.5722
CYP450 2C9 Inhibitor	Non-inhibitor	0.9138
CYP450 2D6 Inhibitor	Non-inhibitor	0.9260
CYP450 2C19 Inhibitor	Non-inhibitor	0.8522
CYP450 3A4 Inhibitor	Non-inhibitor	0.8538
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6601
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8569
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9096
AMES Toxicity	Non AMES toxic	0.9067
Carcinogens	Carcinogens	0.5204
Fish Toxicity	High FHMT	0.9845
Tetrahymena Pyriformis Toxicity	High TPT	0.9868
Honey Bee Toxicity	High HBT	0.8389
Biodegradation	Ready biodegradable	0.9709
Acute Oral Toxicity	III	0.5549
Carcinogenicity (Three-class)	Non-required	0.5782

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2640	LogS
Caco-2 Permeability	1.2850	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3088	LD50, mol/kg
Fish Toxicity	0.2477	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9319	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 Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid 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.