2-Methylbutyl isobutyrate

Chemical name	2-Methylbutyl isobutyrate
CAS number	2445-69-4
COE number	10770
Flavouring type	substances
FL No.	09.663
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	97883
IUPAC Name	2-methylbutyl 2-methylpropanoate
InChI	InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
InChI Key	DUAXUBMIVRZGCO-UHFFFAOYSA-N
Canonical SMILES	CCC(C)COC(=O)C(C)C
Molecular Formula	C9H18O2
Wikipedia	2-methylbutyl isobutyrate

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 A 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+	0.9841
Human Intestinal Absorption	HIA+	0.9970
Caco-2 Permeability	Caco2+	0.7037
P-glycoprotein Substrate	Non-substrate	0.7352
P-glycoprotein Inhibitor	Non-inhibitor	0.8800
P-glycoprotein Inhibitor	Non-inhibitor	0.8925
Renal Organic Cation Transporter	Non-inhibitor	0.9195
Distribution
Subcellular localization	Mitochondria	0.6336
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8474
CYP450 2D6 Substrate	Non-substrate	0.8945
CYP450 3A4 Substrate	Non-substrate	0.6214
CYP450 1A2 Inhibitor	Non-inhibitor	0.7459
CYP450 2C9 Inhibitor	Non-inhibitor	0.9191
CYP450 2D6 Inhibitor	Non-inhibitor	0.9443
CYP450 2C19 Inhibitor	Non-inhibitor	0.9428
CYP450 3A4 Inhibitor	Non-inhibitor	0.9809
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8968
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9888
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9330
AMES Toxicity	Non AMES toxic	0.9380
Carcinogens	Carcinogens	0.7780
Fish Toxicity	High FHMT	0.8624
Tetrahymena Pyriformis Toxicity	Low TPT	0.6239
Honey Bee Toxicity	High HBT	0.8311
Biodegradation	Ready biodegradable	0.9172
Acute Oral Toxicity	IV	0.5060
Carcinogenicity (Three-class)	Non-required	0.5453

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6135	LogS
Caco-2 Permeability	1.3264	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2720	LD50, mol/kg
Fish Toxicity	1.7827	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3045	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).