(2-(1-Propoxyethoxy)Ethyl)Benzene

Basic Info

Common Name(2-(1-Propoxyethoxy)Ethyl)Benzene(F07781)
2D Structure
FRCD IDF07781
CAS Number7493-57-4
PubChem CID61403
FormulaC13H20O2
IUPAC Name

2-(1-propoxyethoxy)ethylbenzene

InChI Key

FMYCPRQGKSONCP-UHFFFAOYSA-N

InChI

InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3

Canonical SMILES

CCCOC(C)OCCC1=CC=CC=C1

Isomeric SMILES

CCCOC(C)OCCC1=CC=CC=C1

Wikipedia(2-(1-Propoxyethoxy)Ethyl)Benzene
Synonyms
        
            (2-(1-Propoxyethoxy)ethyl)benzene
        
            7493-57-4
        
            Acetal R
        
            Pepital
        
            Acetaldehyde phenethyl propyl acetal
        
            Propyl phenethyl acetal
        
            Acetaldehyde propyl phenylethyl acetal
        
            1-Phenethoxy-1-propoxyethane
        
            [2-(1-Propoxyethoxy)ethyl]benzene
        
            Acetaldehyde phenylethyl propyl acetal
Classifies
                

                  
                    Food Additive
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsMonocyclic benzene moiety - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Properties

Property NameProperty Value
Molecular Weight208.301
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Complexity142
Monoisotopic Mass208.146
Exact Mass208.146
XLogP3.3
Formal Charge0
Heavy Atom Count15
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9793
Human Intestinal AbsorptionHIA+0.9936
Caco-2 PermeabilityCaco2+0.8144
P-glycoprotein SubstrateNon-substrate0.6649
P-glycoprotein InhibitorNon-inhibitor0.9121
Non-inhibitor0.9445
Renal Organic Cation TransporterNon-inhibitor0.7572
Distribution
Subcellular localizationMitochondria0.5031
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8649
CYP450 2D6 SubstrateNon-substrate0.8390
CYP450 3A4 SubstrateNon-substrate0.6524
CYP450 1A2 InhibitorNon-inhibitor0.5563
CYP450 2C9 InhibitorNon-inhibitor0.9062
CYP450 2D6 InhibitorNon-inhibitor0.8668
CYP450 2C19 InhibitorNon-inhibitor0.7680
CYP450 3A4 InhibitorNon-inhibitor0.9012
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8280
Non-inhibitor0.8320
AMES ToxicityNon AMES toxic0.9203
CarcinogensNon-carcinogens0.5910
Fish ToxicityHigh FHMT0.8417
Tetrahymena Pyriformis ToxicityHigh TPT0.9981
Honey Bee ToxicityHigh HBT0.6881
BiodegradationReady biodegradable0.7308
Acute Oral ToxicityIII0.8338
Carcinogenicity (Three-class)Non-required0.5671
Model Value Unit
Absorption
Aqueous solubility-4.2949LogS
Caco-2 Permeability1.4868LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5890LD50, mol/kg
Fish Toxicity0.6205pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2336pIGC50, ug/L

References

TitleJournalDatePubmed ID
Antibacterial activity and in situ efficacy of Bidens pilosa Linn and Dichrostachys cinerea Wight et Arn extracts against common diarrhoea-causing waterborne bacteria.BMC Complement Altern Med2018 Jun 129859076
Naturally occurring hydroxytyrosol derivatives: hydroxytyrosyl acetate and 3,4-dihydroxyphenylglycol modulate inflammatory response in murine peritoneal macrophages. Potential utility as new dietary supplements.J Agric Food Chem2015 Jan 2825526103
Protective effects of amide constituents from the fruit of Piper chaba on D-galactosamine/TNF-alpha-induced cell death in mouse hepatocytes.Bioorg Med Chem Lett2008 Mar 1518289853
Assessment of the developmental toxicity and placental transfer of 1,2-diethylbenzene in rats.Food Chem Toxicol1999 Nov10566880
[Hygienic significance of patulin in foods. 1. Analytical detection of patulin].Nahrung1979471032
High pressure liquid chromatography of zearalenone in cereals.J Assoc Off Anal Chem1978 Jul681251