1,1-Di-isobutoxypropane

Chemical name	1,1-Di-isobutoxypropane
CAS number	13002-11-4
COE number	10027
Flavouring type	substances
FL No.	06.125
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	19963983
IUPAC Name	2-methyl-1-[1-(2-methylpropoxy)propoxy]propane
InChI	InChI=1S/C11H24O2/c1-6-11(12-7-9(2)3)13-8-10(4)5/h9-11H,6-8H2,1-5H3
InChI Key	USYFLBOYMYXIBN-UHFFFAOYSA-N
Canonical SMILES	CCC(OCC(C)C)OCC(C)C
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	7
Complexity	98.7
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 A A A A E 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 = =
Topological Polar Surface Area	18.5
Monoisotopic Mass	188.178
Exact Mass	188.178
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.9562
Human Intestinal Absorption	HIA+	0.9912
Caco-2 Permeability	Caco2+	0.6524
P-glycoprotein Substrate	Non-substrate	0.7425
P-glycoprotein Inhibitor	Non-inhibitor	0.8185
P-glycoprotein Inhibitor	Non-inhibitor	0.9030
Renal Organic Cation Transporter	Non-inhibitor	0.9119
Distribution
Subcellular localization	Mitochondria	0.5877
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8869
CYP450 2D6 Substrate	Non-substrate	0.8859
CYP450 3A4 Substrate	Non-substrate	0.6386
CYP450 1A2 Inhibitor	Non-inhibitor	0.8266
CYP450 2C9 Inhibitor	Non-inhibitor	0.9271
CYP450 2D6 Inhibitor	Non-inhibitor	0.9293
CYP450 2C19 Inhibitor	Non-inhibitor	0.9179
CYP450 3A4 Inhibitor	Non-inhibitor	0.9574
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8352
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9232
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8499
AMES Toxicity	Non AMES toxic	0.8920
Carcinogens	Carcinogens	0.8046
Fish Toxicity	High FHMT	0.7827
Tetrahymena Pyriformis Toxicity	Low TPT	0.7652
Honey Bee Toxicity	High HBT	0.8051
Biodegradation	Not ready biodegradable	0.5079
Acute Oral Toxicity	III	0.7839
Carcinogenicity (Three-class)	Non-required	0.5436

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6755	LogS
Caco-2 Permeability	1.0677	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5908	LD50, mol/kg
Fish Toxicity	2.0488	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6265	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.