1-Butoxy-1-(2-methylbutoxy)ethane

Chemical name	1-Butoxy-1-(2-methylbutoxy)ethane
CAS number	77249-20-8
Flavouring type	substances
FL No.	06.049
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	90476041
IUPAC Name	1-(1-butoxyethoxy)-2-methylbutane
InChI	InChI=1S/C11H24O2/c1-5-7-8-12-11(4)13-9-10(3)6-2/h10-11H,5-9H2,1-4H3
InChI Key	UPUIOCMCBHVAFP-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(C)OCC(C)CC
Molecular Formula	C11H24O2

From Pubchem

Property Name	Property Value
Molecular Weight	188.311
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	104.0
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 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 A A A A A i A A A E A A A E A A A A A A A I 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	188.178
Exact Mass	188.178
XLogP3	None
XLogP3-AA	3.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9782
Human Intestinal Absorption	HIA+	0.9831
Caco-2 Permeability	Caco2+	0.7420
P-glycoprotein Substrate	Non-substrate	0.7511
P-glycoprotein Inhibitor	Non-inhibitor	0.8815
P-glycoprotein Inhibitor	Non-inhibitor	0.8736
Renal Organic Cation Transporter	Non-inhibitor	0.8589
Distribution
Subcellular localization	Mitochondria	0.4489
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8712
CYP450 2D6 Substrate	Non-substrate	0.8662
CYP450 3A4 Substrate	Non-substrate	0.6307
CYP450 1A2 Inhibitor	Non-inhibitor	0.7677
CYP450 2C9 Inhibitor	Non-inhibitor	0.9343
CYP450 2D6 Inhibitor	Non-inhibitor	0.9353
CYP450 2C19 Inhibitor	Non-inhibitor	0.9101
CYP450 3A4 Inhibitor	Non-inhibitor	0.9606
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8719
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8667
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8847
AMES Toxicity	Non AMES toxic	0.8663
Carcinogens	Carcinogens	0.6955
Fish Toxicity	High FHMT	0.5289
Tetrahymena Pyriformis Toxicity	High TPT	0.8483
Honey Bee Toxicity	High HBT	0.7896
Biodegradation	Ready biodegradable	0.7278
Acute Oral Toxicity	III	0.8335
Carcinogenicity (Three-class)	Non-required	0.6319

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4819	LogS
Caco-2 Permeability	1.2390	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4348	LD50, mol/kg
Fish Toxicity	1.2403	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0364	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.