Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:13 UTC
Primary IDFDB016157
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2,3-Tris(1-ethoxyethoxy)propane
DescriptionFlavouring ingredient. Aldehyde generator, useful for enhancing the fresh flavour of orange drinks
CAS Number67715-82-6
Structure
Thumb
Synonyms
SynonymSource
1,2,3-Tris((1'-ethoxy)ethoxy)propaneHMDB
1,2,3-Tris((1-ethoxy)ethoxy)propaneHMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecaneHMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane, 9ciHMDB
FEMA 3593HMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.17ALOGPS
logP2.04ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity81.1 m³·mol⁻¹ChemAxon
Polarizability35.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H32O6
IUPAC name7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane
InChI IdentifierInChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3
InChI KeyNSVOKCWMHBVBIU-UHFFFAOYSA-N
Isomeric SMILESCCOC(C)OCC(COC(C)OCC)OC(C)OCC
Average Molecular Weight308.411
Monoisotopic Molecular Weight308.219888756
Classification
Description belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassNot Available
Direct ParentGlycerolipids
Alternative Parents
Substituents
  • Glycerolipid
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.42%; H 10.46%; O 31.13%DFC
Melting PointNot Available
Boiling PointBp1 117°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.96DFC
Refractive Indexn20D 1.4222DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID4515082
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362567
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37162
CRC / DFC (Dictionary of Food Compounds) IDKOO43-E:KOO43-E
EAFUS ID3771
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036971
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