Ethyl 3-acetohexanoate

Chemical name	Ethyl 3-acetohexanoate
CAS number	21188-61-4
COE number	10566
Flavouring type	substances
FL No.	09.832
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	89464
IUPAC Name	ethyl 3-acetyloxyhexanoate
InChI	InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3
InChI Key	UYBMIHNGXIOMAW-UHFFFAOYSA-N
Canonical SMILES	CCCC(CC(=O)OCC)OC(=O)C
Molecular Formula	C10H18O4

From Pubchem

Property Name	Property Value
Molecular Weight	202.25
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	189.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O 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 C B S 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 Y A A A A C A A A F I A A A A A G I S 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	52.6
Monoisotopic Mass	202.121
Exact Mass	202.121
XLogP3	None
XLogP3-AA	1.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9790
Human Intestinal Absorption	HIA+	0.9693
Caco-2 Permeability	Caco2+	0.6321
P-glycoprotein Substrate	Non-substrate	0.6928
P-glycoprotein Inhibitor	Non-inhibitor	0.6997
P-glycoprotein Inhibitor	Non-inhibitor	0.6647
Renal Organic Cation Transporter	Non-inhibitor	0.9135
Distribution
Subcellular localization	Mitochondria	0.8503
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8894
CYP450 2D6 Substrate	Non-substrate	0.8938
CYP450 3A4 Substrate	Non-substrate	0.5594
CYP450 1A2 Inhibitor	Non-inhibitor	0.8341
CYP450 2C9 Inhibitor	Non-inhibitor	0.8511
CYP450 2D6 Inhibitor	Non-inhibitor	0.9213
CYP450 2C19 Inhibitor	Non-inhibitor	0.8511
CYP450 3A4 Inhibitor	Non-inhibitor	0.8348
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7731
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9330
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8862
AMES Toxicity	Non AMES toxic	0.9260
Carcinogens	Carcinogens	0.5483
Fish Toxicity	High FHMT	0.5257
Tetrahymena Pyriformis Toxicity	High TPT	0.6457
Honey Bee Toxicity	High HBT	0.7585
Biodegradation	Ready biodegradable	0.9673
Acute Oral Toxicity	III	0.6810
Carcinogenicity (Three-class)	Non-required	0.5306

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4439	LogS
Caco-2 Permeability	0.8475	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7731	LD50, mol/kg
Fish Toxicity	1.1841	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0649	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	Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Dicarboxylic acids and derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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.