Propyl 2-methylbutyrate

Chemical name	Propyl 2-methylbutyrate
CAS number	37064-20-3
COE number	10891
Flavouring type	substances
FL No.	09.698
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	162239
IUPAC Name	propyl 2-methylbutanoate
InChI	InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3
InChI Key	TZFQMSDUSOTCJC-UHFFFAOYSA-N
Canonical SMILES	CCCOC(=O)C(C)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 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	144.115
Exact Mass	144.115
XLogP3	None
XLogP3-AA	2.4
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+	0.9846
Human Intestinal Absorption	HIA+	0.9924
Caco-2 Permeability	Caco2+	0.7795
P-glycoprotein Substrate	Non-substrate	0.8123
P-glycoprotein Inhibitor	Non-inhibitor	0.8776
P-glycoprotein Inhibitor	Non-inhibitor	0.7519
Renal Organic Cation Transporter	Non-inhibitor	0.8970
Distribution
Subcellular localization	Mitochondria	0.6037
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8702
CYP450 2D6 Substrate	Non-substrate	0.9004
CYP450 3A4 Substrate	Non-substrate	0.6067
CYP450 1A2 Inhibitor	Non-inhibitor	0.6586
CYP450 2C9 Inhibitor	Non-inhibitor	0.9234
CYP450 2D6 Inhibitor	Non-inhibitor	0.9400
CYP450 2C19 Inhibitor	Non-inhibitor	0.9357
CYP450 3A4 Inhibitor	Non-inhibitor	0.9595
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8601
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9282
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9052
AMES Toxicity	Non AMES toxic	0.8978
Carcinogens	Carcinogens	0.6649
Fish Toxicity	Low FHMT	0.5307
Tetrahymena Pyriformis Toxicity	High TPT	0.8178
Honey Bee Toxicity	High HBT	0.7860
Biodegradation	Ready biodegradable	0.9290
Acute Oral Toxicity	III	0.6834
Carcinogenicity (Three-class)	Non-required	0.5506

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5097	LogS
Caco-2 Permeability	1.3782	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2317	LD50, mol/kg
Fish Toxicity	1.3374	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6849	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.