Isobutyl 2-methylbutyrate

Chemical name	Isobutyl 2-methylbutyrate
CAS number	2445-67-2
COE number	10710
Flavouring type	substances
FL No.	09.585
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	102820
IUPAC Name	2-methylpropyl 2-methylbutanoate
InChI	InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChI Key	NWZQCEQAPBRMFX-UHFFFAOYSA-N
Canonical SMILES	CCC(C)C(=O)OCC(C)C
Molecular Formula	C9H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	158.241
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	119.0
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 A I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A C A A A E A A A A A A 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	158.131
Exact Mass	158.131
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9773
Human Intestinal Absorption	HIA+	0.9971
Caco-2 Permeability	Caco2+	0.7011
P-glycoprotein Substrate	Non-substrate	0.8005
P-glycoprotein Inhibitor	Non-inhibitor	0.8561
P-glycoprotein Inhibitor	Non-inhibitor	0.7096
Renal Organic Cation Transporter	Non-inhibitor	0.9225
Distribution
Subcellular localization	Mitochondria	0.6760
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8686
CYP450 2D6 Substrate	Non-substrate	0.9025
CYP450 3A4 Substrate	Non-substrate	0.6313
CYP450 1A2 Inhibitor	Non-inhibitor	0.7944
CYP450 2C9 Inhibitor	Non-inhibitor	0.9090
CYP450 2D6 Inhibitor	Non-inhibitor	0.9463
CYP450 2C19 Inhibitor	Non-inhibitor	0.9492
CYP450 3A4 Inhibitor	Non-inhibitor	0.9810
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8629
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9792
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9301
AMES Toxicity	Non AMES toxic	0.9511
Carcinogens	Carcinogens	0.7859
Fish Toxicity	High FHMT	0.8641
Tetrahymena Pyriformis Toxicity	Low TPT	0.5523
Honey Bee Toxicity	High HBT	0.8314
Biodegradation	Ready biodegradable	0.9027
Acute Oral Toxicity	IV	0.4728
Carcinogenicity (Three-class)	Non-required	0.5166

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8514	LogS
Caco-2 Permeability	1.2568	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1638	LD50, mol/kg
Fish Toxicity	1.6923	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.0029	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.