ContaminantDB: 1,2-(DI(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 02:23:49 UTC

Update Date

2016-11-09 01:09:54 UTC

Accession Number

CHEM007297

Identification

Common Name

1,2-(DI(1'-ETHOXY)ETHOXY)PROPANE

Class

Small Molecule

Description

1,2-Bis(1-ethoxyethoxy)propane is a flavouring agent and adjuvant. Aldehyde generator used for enhancing the 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-Di((1'-ethoxy)ethoxy)propane	HMDB
1,2-Di((1-ethoxy)ethoxy)propane	HMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane	HMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxydodecane	HMDB
4,7,9-Trimethyl-3,5,8,10-tetraoxadodecane	HMDB
FEMA 3534	HMDB

Chemical Formula

C₁₁H₂₄O₄

Average Molecular Mass

220.306 g/mol

Monoisotopic Mass

220.167 g/mol

CAS Registry Number

67715-79-1

IUPAC Name

4,6,9-trimethyl-3,5,8,10-tetraoxadodecane

Traditional Name

4,6,9-trimethyl-3,5,8,10-tetraoxadodecane

SMILES

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

InChI Identifier

InChI=1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3

InChI Key

TZVJNJVDGXFMCF-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
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	2.78 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	25.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0631-8910000000-dc3adbb5aeb7c5eb1c5d	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	splash10-00dj-4940000000-4786313f2a20311620a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9600000000-d4712b13974d5fe28ab6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fs-9200000000-64f979f5d7e795146606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-8960000000-ed3a9fe65fef64149090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-9510000000-b48de408132390f51c9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-9400000000-b5b12e41bd7f61d8815f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-5900000000-18ce0292cb4666a334a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009l-9400000000-3e22cb4a726906677a8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zmu-9300000000-81c39be658a227099765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9300000000-d61fe866684054486864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0flc-9500000000-462f5ed4408036867fb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000000000-fb59e0dcc09ab2db53a8	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037163

FooDB ID

FDB016158

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4515081

ChEBI ID

Not Available

PubChem Compound ID

5362566

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1,2-(DI(1'-ETHOXY)ETHOXY)PROPANE (CHEM007297)

Structure for CHEM007297: 1,2-(DI(1'-ETHOXY)ETHOXY)PROPANE