Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:14 UTC
Primary IDFDB016158
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Bis(1-ethoxyethoxy)propane
Description1,2-Bis(1-ethoxyethoxy)propane belongs to the class of organic compounds known as acetals. Acetals 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. 1,2-Bis(1-ethoxyethoxy)propane is a fruity tasting compound. Based on a literature review very few articles have been published on 1,2-Bis(1-ethoxyethoxy)propane.
CAS Number67715-79-1
Structure
Thumb
Synonyms
SynonymSource
1,2-Di((1'-ethoxy)ethoxy)propaneHMDB
1,2-Di((1-ethoxy)ethoxy)propaneHMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecaneHMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxydodecaneHMDB
4,7,9-Trimethyl-3,5,8,10-tetraoxadodecaneHMDB
FEMA 3534HMDB
3,5,8,10-Tetraoxadodecane, 4,6,9-trimethyl-biospider
3,5,8,10-Tetraoxydodecane, 4,6,9-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.78 g/LALOGPS
logP1.89ALOGPS
logP1.79ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.36 m³·mol⁻¹ChemAxon
Polarizability25.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H24O4
IUPAC name4,6,9-trimethyl-3,5,8,10-tetraoxadodecane
InChI IdentifierInChI=1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3
InChI KeyTZVJNJVDGXFMCF-UHFFFAOYSA-N
Isomeric SMILESCCOC(C)OCC(C)OC(C)OCC
Average Molecular Weight220.3059
Monoisotopic Molecular Weight220.167459256
Classification
Description Belongs to the class of organic compounds known as acetals. Acetals 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.97%; H 10.98%; O 29.05%DFC
Melting PointNot Available
Boiling PointBp0.04 47°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.92DFC
Refractive Indexn20D 1.4112DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2-Bis(1-ethoxyethoxy)propane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0631-8910000000-dc3adbb5aeb7c5eb1c5dSpectrum
Predicted GC-MS1,2-Bis(1-ethoxyethoxy)propane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-4940000000-4786313f2a20311620a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9600000000-d4712b13974d5fe28ab62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-9200000000-64f979f5d7e7951466062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-8960000000-ed3a9fe65fef641490902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-9510000000-b48de408132390f51c9a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-9400000000-b5b12e41bd7f61d8815f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-5900000000-18ce0292cb4666a334a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-009l-9400000000-3e22cb4a726906677a8c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zmu-9300000000-81c39be658a2270997652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9300000000-d61fe8666840544868642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0flc-9500000000-462f5ed4408036867fb82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-9000000000-fb59e0dcc09ab2db53a82021-09-22View Spectrum
NMRNot Available
ChemSpider ID4515081
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362566
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37163
CRC / DFC (Dictionary of Food Compounds) IDKOO44-F:KOO44-F
EAFUS ID3166
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036751
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference