ContaminantDB: ACETAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:05 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004571

Identification

Common Name

ACETAL

Class

Small Molecule

Description

1,1-Diethoxyethane is found in garden onion. 1,1-Diethoxyethane is a flavouring ingredient used in fruit, rum and whisky flavour

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1, 1-Diethoxyethane	HMDB
1,1-Diaethoxy-aethan	HMDB
1,1-Diethoxy-ethaan	HMDB
1,1-Diethoxy-ethane	HMDB
1,1-Diethoxyacetal	HMDB
1,1-Dietossietano	HMDB
Acetaal	HMDB
Acetal	HMDB
Acetal (acetaldehyde diethyl acetal)	HMDB
Acetal diethylique	HMDB
Acetal homopolymer resin	HMDB
Acetal resin	HMDB
Acetaldehyde diethyl acetal	HMDB
Acetaldehyde ethyl acetal	HMDB
Acetaldehyde, diethyl acetal	HMDB
Acetale	HMDB
Aceton NS	HMDB
Acetron GP	HMDB
AT-20GF	HMDB
cadco Acetal	HMDB
Capsicum annuum L	HMDB
CH3CH(OC2H5)2	HMDB
Delrin 100	HMDB
Delrin 100af, 500af	HMDB
Delrin 100ST	HMDB
Delrin 107	HMDB
Delrin 150Sa	HMDB
Delrin 500	HMDB
Delrin 500T	HMDB
Delrin 507	HMDB
Delrin 550Sa	HMDB
Delrin 570	HMDB
Delrin 900	HMDB
Delrin af blend	HMDB
Diaethylacetal	HMDB
Diethoxy-1,1-ethane	HMDB
Diethoxy-ethane	HMDB
Diethyl acetal	HMDB
Diethylacetal	HMDB
Electrafil J-80/cf/10/tf/10	HMDB
Ethane, 1,1-diethoxy-, homopolymer	HMDB
Ethylidene diethyl ether	HMDB
Ethylidenediethyl ether	HMDB
Ethylidine diethyl ether	HMDB
FEMA 2002	HMDB
Polyacetal	HMDB
Thermocomp KB-1008	HMDB
1,1- Diethoxyethane	MeSH

Chemical Formula

C₆H₁₄O₂

Average Molecular Mass

118.174 g/mol

Monoisotopic Mass

118.099 g/mol

CAS Registry Number

105-57-7

IUPAC Name

1,1-diethoxyethane

Traditional Name

1,1-diethoxyethane

SMILES

CCOC(C)OCC

InChI Identifier

InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

InChI Key

DHKHKXVYLBGOIT-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	27.4 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.13	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.2 m³·mol⁻¹	ChemAxon
Polarizability	14.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9000000000-7a533ffac0916e855eb5	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, Negative	splash10-014i-4900000000-5a42c2c1f496d2219a26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9800000000-6c9f047b6866d8a9ae27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-9000000000-bce62bdca4639d7f46fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05g0-9000000000-c392373f19f1f0fd2663	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-381aa0538e4050537029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-9000000000-e757966e0d247425da5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-d7c42e9c498c7007c294	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r2-9200000000-1151fc8fea5c70a334d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9000000000-445a84c0043f25b98c3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9000000000-5aaa9d672f0bdef6d0b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-9000000000-35a559d5879fc02b84eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9000000000-c9b53242c3f4210a2f3a	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