ContaminantDB: 1,2,3-TRIS((1'-ETHOXY)ETHOXY)-PROPANE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:59 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007763

Identification

Common Name

1,2,3-TRIS((1'-ETHOXY)ETHOXY)-PROPANE

Class

Small Molecule

Description

1,2,3-Tris(1-ethoxyethoxy)propane is a flavouring ingredient. Aldehyde generator, useful for enhancing the fresh flavour of orange drinks.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Tris((1'-ethoxy)ethoxy)propane	HMDB
1,2,3-Tris((1-ethoxy)ethoxy)propane	HMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane	HMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane, 9ci	HMDB
FEMA 3593	HMDB

Chemical Formula

C₁₅H₃₂O₆

Average Molecular Mass

308.411 g/mol

Monoisotopic Mass

308.220 g/mol

CAS Registry Number

67715-82-6

IUPAC Name

7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane

Traditional Name

7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane

SMILES

CCOC(C)OCC(COC(C)OCC)OC(C)OCC

InChI Identifier

InChI=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 Key

NSVOKCWMHBVBIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Not Available

Direct Parent

Glycerolipids

Alternative Parents

Substituents

Glycerolipid
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.55 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.04	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.1 m³·mol⁻¹	ChemAxon
Polarizability	35.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kml-5290000000-62f18eb865235ffbd779	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ap0-3293000000-dec4f8a054194730eeb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0072-8790000000-76d46b8c7083b0ad7b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r2-8920000000-2db27525161fc7756dfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0cki-7194000000-0ade477332d90c5d6681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9251000000-3b8819d195f79e9a0389	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9130000000-8a9eab8b7ab8668e91f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-07ii-1974000000-945c9a24bfc38e024384	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-1930000000-fadcacb5272bc1d65606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-4930000000-e91e0f7ade1466169483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ar0-0797000000-b625b40415c2b9cacb6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02mi-0981000000-fd5c8663b06fc78329ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-9400000000-48bbb8ec6d9e573219bd	Spectrum