Ethyl 3-acetoxy octanoate

Chemical name	Ethyl 3-acetoxy octanoate
CAS number	85554-66-1
Flavouring type	substances
FL No.	09.862
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	529296
IUPAC Name	ethyl 3-acetyloxyoctanoate
InChI	InChI=1S/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3
InChI Key	AYGKSMFCRAQKPK-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(CC(=O)OCC)OC(=O)C
Molecular Formula	C12H22O4

From Pubchem

Property Name	Property Value
Molecular Weight	230.304
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Complexity	213.0
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 y K C 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	230.152
Exact Mass	230.152
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9770
Human Intestinal Absorption	HIA+	0.9772
Caco-2 Permeability	Caco2+	0.6451
P-glycoprotein Substrate	Non-substrate	0.6494
P-glycoprotein Inhibitor	Non-inhibitor	0.7169
P-glycoprotein Inhibitor	Non-inhibitor	0.5218
Renal Organic Cation Transporter	Non-inhibitor	0.8845
Distribution
Subcellular localization	Mitochondria	0.8376
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8901
CYP450 2D6 Substrate	Non-substrate	0.8882
CYP450 3A4 Substrate	Non-substrate	0.5618
CYP450 1A2 Inhibitor	Non-inhibitor	0.8050
CYP450 2C9 Inhibitor	Non-inhibitor	0.8455
CYP450 2D6 Inhibitor	Non-inhibitor	0.9237
CYP450 2C19 Inhibitor	Non-inhibitor	0.8523
CYP450 3A4 Inhibitor	Non-inhibitor	0.8381
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8354
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9221
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8601
AMES Toxicity	Non AMES toxic	0.9279
Carcinogens	Carcinogens	0.5097
Fish Toxicity	High FHMT	0.8947
Tetrahymena Pyriformis Toxicity	High TPT	0.9929
Honey Bee Toxicity	High HBT	0.7623
Biodegradation	Ready biodegradable	0.9533
Acute Oral Toxicity	III	0.6959
Carcinogenicity (Three-class)	Non-required	0.6073

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7956	LogS
Caco-2 Permeability	0.7404	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6239	LD50, mol/kg
Fish Toxicity	0.5590	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0400	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.