1-Ethoxy-1-pentyloxyethane

Chemical name	1-Ethoxy-1-pentyloxyethane
CAS number	13442-89-2
COE number	10046
Flavouring type	substances
FL No.	06.085
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	114523
IUPAC Name	1-(1-ethoxyethoxy)pentane
InChI	InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3
InChI Key	QMLYOIJQQWWNKE-UHFFFAOYSA-N
Canonical SMILES	CCCCCOC(C)OCC
Molecular Formula	C9H20O2
Wikipedia	1-ethoxy-1-pentoxyethane

From Pubchem

Property Name	Property Value
Molecular Weight	160.257
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	74.0
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 C A C w g A M C C A A A B 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 Q A A I A A A A i A A A E A A A E A A 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 A A A A = =
Topological Polar Surface Area	18.5
Monoisotopic Mass	160.146
Exact Mass	160.146
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9752
Human Intestinal Absorption	HIA+	0.9839
Caco-2 Permeability	Caco2+	0.7412
P-glycoprotein Substrate	Non-substrate	0.6966
P-glycoprotein Inhibitor	Non-inhibitor	0.8721
P-glycoprotein Inhibitor	Non-inhibitor	0.8585
Renal Organic Cation Transporter	Non-inhibitor	0.8629
Distribution
Subcellular localization	Mitochondria	0.4584
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8741
CYP450 2D6 Substrate	Non-substrate	0.8694
CYP450 3A4 Substrate	Non-substrate	0.6389
CYP450 1A2 Inhibitor	Non-inhibitor	0.7688
CYP450 2C9 Inhibitor	Non-inhibitor	0.9307
CYP450 2D6 Inhibitor	Non-inhibitor	0.9192
CYP450 2C19 Inhibitor	Non-inhibitor	0.9037
CYP450 3A4 Inhibitor	Non-inhibitor	0.9451
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8311
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8289
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8165
AMES Toxicity	Non AMES toxic	0.9032
Carcinogens	Carcinogens	0.6783
Fish Toxicity	High FHMT	0.7263
Tetrahymena Pyriformis Toxicity	High TPT	0.9436
Honey Bee Toxicity	High HBT	0.7788
Biodegradation	Ready biodegradable	0.5938
Acute Oral Toxicity	III	0.8905
Carcinogenicity (Three-class)	Non-required	0.6398

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0743	LogS
Caco-2 Permeability	1.1701	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6022	LD50, mol/kg
Fish Toxicity	1.0180	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6184	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Acetals
Alternative Parents	Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.