Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical name1-Hexyloxy-1-isopentyloxyethane
CAS number233665-90-2
Flavouring typesubstances
FL No.06.114
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID53422473
IUPAC Name1-[1-(3-methylbutoxy)ethoxy]hexane
InChIInChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3
InChI KeyPUXHYFFHRDAFHP-UHFFFAOYSA-N
Canonical SMILESCCCCCCOC(C)OCCC(C)C
Molecular FormulaC13H28O2
Wikipediaacetaldehyde hexyl isoamyl acetal

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight216.365
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Complexity124.0
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 I A A A A i A A A E A A A E A A G A Q 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 Area18.5
Monoisotopic Mass216.209
Exact Mass216.209
XLogP3None
XLogP3-AA4.5
Compound Is CanonicalizedTrue
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

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9628
Human Intestinal AbsorptionHIA+0.9882
Caco-2 PermeabilityCaco2+0.7105
P-glycoprotein SubstrateNon-substrate0.6646
P-glycoprotein InhibitorNon-inhibitor0.8635
Non-inhibitor0.8825
Renal Organic Cation TransporterNon-inhibitor0.8666
Distribution
Subcellular localizationMitochondria0.5125
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8725
CYP450 2D6 SubstrateNon-substrate0.8643
CYP450 3A4 SubstrateNon-substrate0.5992
CYP450 1A2 InhibitorNon-inhibitor0.8029
CYP450 2C9 InhibitorNon-inhibitor0.9278
CYP450 2D6 InhibitorNon-inhibitor0.9278
CYP450 2C19 InhibitorNon-inhibitor0.9071
CYP450 3A4 InhibitorNon-inhibitor0.9659
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8693
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8753
Non-inhibitor0.8298
AMES ToxicityNon AMES toxic0.9276
CarcinogensCarcinogens 0.6883
Fish ToxicityHigh FHMT0.8617
Tetrahymena Pyriformis ToxicityHigh TPT0.9649
Honey Bee ToxicityHigh HBT0.7830
BiodegradationReady biodegradable0.6101
Acute Oral ToxicityIII0.8964
Carcinogenicity (Three-class)Non-required0.6177

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.4926LogS
Caco-2 Permeability1.1505LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6814LD50, mol/kg
Fish Toxicity1.1006pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5953pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassEthers
Intermediate Tree NodesNot available
Direct ParentAcetals
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsAcetal - Hydrocarbon derivative - Aliphatic acyclic compound
DescriptionThis 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.

From ClassyFire