Isobutyl valerate

Chemical name	Isobutyl valerate
CAS number	10588-10-0
COE number	2303
Flavouring type	substances
FL No.	09.250
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	CoE/SCF

From webgate.ec.europa.eu

2D Structure
CID	66356
IUPAC Name	2-methylpropyl pentanoate
InChI	InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3
InChI Key	ADNADZOSMJDVIS-UHFFFAOYSA-N
Canonical SMILES	CCCCC(=O)OCC(C)C
Molecular Formula	C9H18O2
Wikipedia	isobutyl valerate

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	108.0
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 I A A A A C A A A E A A A A A A C 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 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	0
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+	0.9692
Human Intestinal Absorption	HIA+	0.9966
Caco-2 Permeability	Caco2+	0.7426
P-glycoprotein Substrate	Non-substrate	0.6826
P-glycoprotein Inhibitor	Non-inhibitor	0.8885
P-glycoprotein Inhibitor	Non-inhibitor	0.8595
Renal Organic Cation Transporter	Non-inhibitor	0.8930
Distribution
Subcellular localization	Mitochondria	0.6284
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8547
CYP450 2D6 Substrate	Non-substrate	0.8858
CYP450 3A4 Substrate	Non-substrate	0.5968
CYP450 1A2 Inhibitor	Non-inhibitor	0.6428
CYP450 2C9 Inhibitor	Non-inhibitor	0.8944
CYP450 2D6 Inhibitor	Non-inhibitor	0.9460
CYP450 2C19 Inhibitor	Non-inhibitor	0.9048
CYP450 3A4 Inhibitor	Non-inhibitor	0.9694
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8709
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9416
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9057
AMES Toxicity	Non AMES toxic	0.9549
Carcinogens	Carcinogens	0.6457
Fish Toxicity	High FHMT	0.9527
Tetrahymena Pyriformis Toxicity	High TPT	0.9926
Honey Bee Toxicity	High HBT	0.8000
Biodegradation	Ready biodegradable	0.8433
Acute Oral Toxicity	III	0.9215
Carcinogenicity (Three-class)	Non-required	0.5914

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2269	LogS
Caco-2 Permeability	1.3422	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5318	LD50, mol/kg
Fish Toxicity	1.1336	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6572	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.