1,1-Di-(2-methylbutoxy)ethane

Chemical name	1,1-Di-(2-methylbutoxy)ethane
CAS number	13535-43-8
Flavouring type	substances
FL No.	06.051
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	551340
IUPAC Name	2-methyl-1-[1-(2-methylbutoxy)ethoxy]butane
InChI	InChI=1S/C12H26O2/c1-6-10(3)8-13-12(5)14-9-11(4)7-2/h10-12H,6-9H2,1-5H3
InChI Key	XJHDPOVDJHTDNK-UHFFFAOYSA-N
Canonical SMILES	CCC(C)COC(C)OCC(C)CC
Molecular Formula	C12H26O2

From Pubchem

Property Name	Property Value
Molecular Weight	202.338
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	112.0
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	202.193
Exact Mass	202.193
XLogP3	None
XLogP3-AA	3.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9609
Human Intestinal Absorption	HIA+	0.9935
Caco-2 Permeability	Caco2+	0.6999
P-glycoprotein Substrate	Non-substrate	0.7653
P-glycoprotein Inhibitor	Non-inhibitor	0.9001
P-glycoprotein Inhibitor	Non-inhibitor	0.8368
Renal Organic Cation Transporter	Non-inhibitor	0.8956
Distribution
Subcellular localization	Mitochondria	0.5026
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8645
CYP450 2D6 Substrate	Non-substrate	0.8734
CYP450 3A4 Substrate	Non-substrate	0.7230
CYP450 1A2 Inhibitor	Non-inhibitor	0.7989
CYP450 2C9 Inhibitor	Non-inhibitor	0.9136
CYP450 2D6 Inhibitor	Non-inhibitor	0.9405
CYP450 2C19 Inhibitor	Non-inhibitor	0.9222
CYP450 3A4 Inhibitor	Non-inhibitor	0.9731
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8678
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9388
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9474
AMES Toxicity	Non AMES toxic	0.8888
Carcinogens	Carcinogens	0.7992
Fish Toxicity	High FHMT	0.8363
Tetrahymena Pyriformis Toxicity	High TPT	0.5744
Honey Bee Toxicity	High HBT	0.8460
Biodegradation	Ready biodegradable	0.5906
Acute Oral Toxicity	III	0.7197
Carcinogenicity (Three-class)	Non-required	0.6409

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5584	LogS
Caco-2 Permeability	1.2617	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3291	LD50, mol/kg
Fish Toxicity	1.9668	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1639	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.