2-Methylbutyl propionate

Chemical name	2-Methylbutyl propionate
CAS number	2438-20-2
COE number	10778
Flavouring type	substances
FL No.	09.665
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	102817
IUPAC Name	2-methylbutyl propanoate
InChI	InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3
InChI Key	MVJLYXCJBPXRCY-UHFFFAOYSA-N
Canonical SMILES	CCC(C)COC(=O)CC
Molecular Formula	C8H16O2

From Pubchem

Property Name	Property Value
Molecular Weight	144.214
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	99.4
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	144.115
Exact Mass	144.115
XLogP3	None
XLogP3-AA	2.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9861
Human Intestinal Absorption	HIA+	0.9952
Caco-2 Permeability	Caco2+	0.7252
P-glycoprotein Substrate	Non-substrate	0.7143
P-glycoprotein Inhibitor	Non-inhibitor	0.8735
P-glycoprotein Inhibitor	Non-inhibitor	0.9425
Renal Organic Cation Transporter	Non-inhibitor	0.9215
Distribution
Subcellular localization	Mitochondria	0.6534
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8588
CYP450 2D6 Substrate	Non-substrate	0.8983
CYP450 3A4 Substrate	Non-substrate	0.6428
CYP450 1A2 Inhibitor	Non-inhibitor	0.6302
CYP450 2C9 Inhibitor	Non-inhibitor	0.9252
CYP450 2D6 Inhibitor	Non-inhibitor	0.9312
CYP450 2C19 Inhibitor	Non-inhibitor	0.9306
CYP450 3A4 Inhibitor	Non-inhibitor	0.9446
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8598
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9743
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8669
AMES Toxicity	Non AMES toxic	0.8926
Carcinogens	Carcinogens	0.7580
Fish Toxicity	High FHMT	0.7680
Tetrahymena Pyriformis Toxicity	High TPT	0.5192
Honey Bee Toxicity	High HBT	0.7976
Biodegradation	Ready biodegradable	0.8363
Acute Oral Toxicity	III	0.8962
Carcinogenicity (Three-class)	Non-required	0.5682

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7420	LogS
Caco-2 Permeability	1.2616	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5937	LD50, mol/kg
Fish Toxicity	1.7085	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1934	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).