2-Ethylhexyl acetate

Chemical name	2-Ethylhexyl acetate
CAS number	103-09-3
Flavouring type	substances
FL No.	09.381
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7635
IUPAC Name	2-ethylhexyl acetate
InChI	InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3
InChI Key	WOYWLLHHWAMFCB-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)COC(=O)C
Molecular Formula	C10H20O2
Wikipedia	ethylhexyl acetate

From Pubchem

Property Name	Property Value
Molecular Weight	172.268
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	121.0
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 A A A A A A A A I A A A A C A A A E A A A A A A G A w A A 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	172.146
Exact Mass	172.146
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9831
Human Intestinal Absorption	HIA+	0.9949
Caco-2 Permeability	Caco2+	0.7777
P-glycoprotein Substrate	Non-substrate	0.7085
P-glycoprotein Inhibitor	Non-inhibitor	0.8953
P-glycoprotein Inhibitor	Non-inhibitor	0.5698
Renal Organic Cation Transporter	Non-inhibitor	0.8812
Distribution
Subcellular localization	Mitochondria	0.5946
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8569
CYP450 2D6 Substrate	Non-substrate	0.8826
CYP450 3A4 Substrate	Non-substrate	0.6397
CYP450 1A2 Inhibitor	Non-inhibitor	0.6193
CYP450 2C9 Inhibitor	Non-inhibitor	0.8888
CYP450 2D6 Inhibitor	Non-inhibitor	0.9165
CYP450 2C19 Inhibitor	Non-inhibitor	0.9216
CYP450 3A4 Inhibitor	Non-inhibitor	0.9656
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8160
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9353
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8635
AMES Toxicity	Non AMES toxic	0.9467
Carcinogens	Carcinogens	0.6312
Fish Toxicity	High FHMT	0.9159
Tetrahymena Pyriformis Toxicity	High TPT	0.9846
Honey Bee Toxicity	High HBT	0.7880
Biodegradation	Ready biodegradable	0.8834
Acute Oral Toxicity	III	0.5980
Carcinogenicity (Three-class)	Non-required	0.6223

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8931	LogS
Caco-2 Permeability	1.2910	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3668	LD50, mol/kg
Fish Toxicity	0.7504	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9319	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).