2-Methylbutyl butyrate

Chemical name	2-Methylbutyl butyrate
CAS number	51115-64-1
Flavouring type	substances
FL No.	09.659
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	162627
IUPAC Name	2-methylbutyl butanoate
InChI	InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3
InChI Key	MBZKQDXXFMITAC-UHFFFAOYSA-N
Canonical SMILES	CCCC(=O)OCC(C)CC
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	6
Complexity	110.0
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	2.6
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+	0.9786
Human Intestinal Absorption	HIA+	0.9954
Caco-2 Permeability	Caco2+	0.7758
P-glycoprotein Substrate	Non-substrate	0.7140
P-glycoprotein Inhibitor	Non-inhibitor	0.8933
P-glycoprotein Inhibitor	Non-inhibitor	0.8271
Renal Organic Cation Transporter	Non-inhibitor	0.8896
Distribution
Subcellular localization	Mitochondria	0.5708
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8565
CYP450 2D6 Substrate	Non-substrate	0.8885
CYP450 3A4 Substrate	Non-substrate	0.6379
CYP450 1A2 Inhibitor	Non-inhibitor	0.5663
CYP450 2C9 Inhibitor	Non-inhibitor	0.8973
CYP450 2D6 Inhibitor	Non-inhibitor	0.9394
CYP450 2C19 Inhibitor	Non-inhibitor	0.8997
CYP450 3A4 Inhibitor	Non-inhibitor	0.9502
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8479
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9209
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8989
AMES Toxicity	Non AMES toxic	0.9414
Carcinogens	Carcinogens	0.6281
Fish Toxicity	High FHMT	0.8985
Tetrahymena Pyriformis Toxicity	High TPT	0.9915
Honey Bee Toxicity	High HBT	0.7944
Biodegradation	Ready biodegradable	0.8364
Acute Oral Toxicity	III	0.9213
Carcinogenicity (Three-class)	Non-required	0.6277

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8405	LogS
Caco-2 Permeability	1.3698	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5614	LD50, mol/kg
Fish Toxicity	1.1242	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8104	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.