2-Methyl-1,1-di-isopentyloxypropane

Chemical name	2-Methyl-1,1-di-isopentyloxypropane
CAS number	13112-63-5
COE number	10071
Flavouring type	substances
FL No.	06.106
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	57347853
IUPAC Name	3-methyl-1-[2-methyl-1-(3-methylbutoxy)propoxy]butane
InChI	InChI=1S/C14H30O2/c1-11(2)7-9-15-14(13(5)6)16-10-8-12(3)4/h11-14H,7-10H2,1-6H3
InChI Key	LLPRPPREEWFLJD-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCOC(C(C)C)OCCC(C)C
Molecular Formula	C14H30O2

From Pubchem

Property Name	Property Value
Molecular Weight	230.392
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Complexity	139.0
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	230.225
Exact Mass	230.225
XLogP3	None
XLogP3-AA	4.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9753
Human Intestinal Absorption	HIA+	0.9689
Caco-2 Permeability	Caco2+	0.7098
P-glycoprotein Substrate	Non-substrate	0.7559
P-glycoprotein Inhibitor	Non-inhibitor	0.8980
P-glycoprotein Inhibitor	Non-inhibitor	0.8718
Renal Organic Cation Transporter	Non-inhibitor	0.8328
Distribution
Subcellular localization	Mitochondria	0.5698
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8515
CYP450 2D6 Substrate	Non-substrate	0.8526
CYP450 3A4 Substrate	Non-substrate	0.5782
CYP450 1A2 Inhibitor	Non-inhibitor	0.8692
CYP450 2C9 Inhibitor	Non-inhibitor	0.9442
CYP450 2D6 Inhibitor	Non-inhibitor	0.9564
CYP450 2C19 Inhibitor	Non-inhibitor	0.9336
CYP450 3A4 Inhibitor	Non-inhibitor	0.9813
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9427
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8873
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9150
AMES Toxicity	Non AMES toxic	0.8466
Carcinogens	Carcinogens	0.6510
Fish Toxicity	High FHMT	0.6930
Tetrahymena Pyriformis Toxicity	High TPT	0.8968
Honey Bee Toxicity	High HBT	0.7891
Biodegradation	Ready biodegradable	0.6411
Acute Oral Toxicity	III	0.7855
Carcinogenicity (Three-class)	Non-required	0.6106

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0426	LogS
Caco-2 Permeability	1.2374	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4817	LD50, mol/kg
Fish Toxicity	1.1426	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0007	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.