ContaminantDB: PHENYLACETALDEHYDE DIETHYL ACETAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:05 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007162

Identification

Common Name

PHENYLACETALDEHYDE DIETHYL ACETAL

Class

Small Molecule

Description

(2,2-Diethoxyethyl)benzene is a perfumery ingredient. (2,2-Diethoxyethyl)benzene is a flavouring ingredient [CCD].

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2,2-Diethoxyethyl)benzene, 9ci	HMDB
1,1-Diethoxy-2-phenylethane	HMDB
Alleglal	HMDB
Di-et acetal	HMDB
Phenyl acetaldehyde diethyl acetal	HMDB
Phenylacetaldehyde	HMDB

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Mass

194.274 g/mol

Monoisotopic Mass

194.131 g/mol

CAS Registry Number

6314-97-2

IUPAC Name

(2,2-diethoxyethyl)benzene

Traditional Name

(2,2-diethoxyethyl)benzene

SMILES

Not Available

InChI Identifier

InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChI Key

FYERTDTXGGOMGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.077 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.9	ChemAxon
logS	-3.4	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	6	ChemAxon
Refractivity	57.77 m³·mol⁻¹	ChemAxon
Polarizability	22.43 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f95-9500000000-2d490d3461d03d9fd6fe	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f95-9500000000-2d490d3461d03d9fd6fe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-5db8c95cd21283b76c42	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	splash10-0002-2900000000-892144836b958cf11cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9600000000-0b136db499d75c122062	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-e0e3e998cd860d8927b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-d22a2c6587d7d5d872f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-4900000000-3a1beeb11fdc707267ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0092-9400000000-d5926c9426d4c58b63d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-2900000000-4f53a54c222dc9dc1103	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-4900000000-ea981519b117ed48e9f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-8900000000-c9e85bbde3260b78741f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-7900000000-a9ccb6c455b1a5740ad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-fdc10d80851618feba38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-6192737e79d9f095af87	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

HMDB0041610

FooDB ID

FDB021765

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

72775

ChEBI ID

Not Available

PubChem Compound ID

80584

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.

PHENYLACETALDEHYDE DIETHYL ACETAL (CHEM007162)

Structure for CHEM007162: PHENYLACETALDEHYDE DIETHYL ACETAL