3,5,5-Trimethylhexyl acetate

Chemical name	3,5,5-Trimethylhexyl acetate
CAS number	58430-94-7
Flavouring type	substances
FL No.	09.819
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	42745
IUPAC Name	3,5,5-trimethylhexyl acetate
InChI	InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
InChI Key	DGKXDLCVQSQVBC-UHFFFAOYSA-N
Canonical SMILES	CC(CCOC(=O)C)CC(C)(C)C
Molecular Formula	C11H22O2
Wikipedia	3,5,5-trimethylhexyl acetate

From Pubchem

Property Name	Property Value
Molecular Weight	186.295
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	156.0
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 w 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 Q B A P 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	186.162
Exact Mass	186.162
XLogP3	None
XLogP3-AA	3.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9915
Human Intestinal Absorption	HIA+	0.9816
Caco-2 Permeability	Caco2+	0.7046
P-glycoprotein Substrate	Non-substrate	0.6387
P-glycoprotein Inhibitor	Non-inhibitor	0.9019
P-glycoprotein Inhibitor	Non-inhibitor	0.8585
Renal Organic Cation Transporter	Non-inhibitor	0.8816
Distribution
Subcellular localization	Mitochondria	0.7603
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8338
CYP450 2D6 Substrate	Non-substrate	0.9067
CYP450 3A4 Substrate	Substrate	0.5218
CYP450 1A2 Inhibitor	Non-inhibitor	0.7283
CYP450 2C9 Inhibitor	Non-inhibitor	0.8953
CYP450 2D6 Inhibitor	Non-inhibitor	0.9359
CYP450 2C19 Inhibitor	Non-inhibitor	0.9145
CYP450 3A4 Inhibitor	Non-inhibitor	0.9487
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9214
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9787
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8695
AMES Toxicity	Non AMES toxic	0.9427
Carcinogens	Carcinogens	0.6092
Fish Toxicity	High FHMT	0.7084
Tetrahymena Pyriformis Toxicity	High TPT	0.9236
Honey Bee Toxicity	High HBT	0.7897
Biodegradation	Not ready biodegradable	0.5636
Acute Oral Toxicity	III	0.8532
Carcinogenicity (Three-class)	Warning	0.4920

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6872	LogS
Caco-2 Permeability	1.4077	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6106	LD50, mol/kg
Fish Toxicity	1.2367	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5892	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).