Showing Compound (2,2-Diethoxyethyl)benzene (FDB021765)

Record Information

Version

1.0

Creation date

2011-03-30 21:42:05 UTC

Update date

2015-07-21 06:55:52 UTC

Primary ID

FDB021765

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(2,2-Diethoxyethyl)benzene

Description

(2,2-Diethoxyethyl)benzene 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 (2,2-Diethoxyethyl)benzene is a sweet, almond, and bluebell tasting compound. Based on a literature review very few articles have been published on (2,2-Diethoxyethyl)benzene.

CAS Number

6314-97-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
(2,2-Diethoxyethyl)benzene, 9CI	db_source
Phenylacetaldehyde; Di-Et acetal	db_source

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H18O2

IUPAC name

(2,2-diethoxyethyl)benzene

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

Isomeric SMILES

CCOC(CC1=CC=CC=C1)OCC

Average Molecular Weight

194.274

Monoisotopic Molecular Weight

194.13067982

Classification

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

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Oil	DFC
Mass Composition	C 74.19%; H 9.34%; O 16.47%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(2,2-Diethoxyethyl)benzene, non-derivatized, GC-MS Spectrum	splash10-0f95-9500000000-2d490d3461d03d9fd6fe	Spectrum
GC-MS	(2,2-Diethoxyethyl)benzene, non-derivatized, GC-MS Spectrum	splash10-0f95-9500000000-2d490d3461d03d9fd6fe	Spectrum
Predicted GC-MS	(2,2-Diethoxyethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-5db8c95cd21283b76c42	Spectrum
Predicted GC-MS	(2,2-Diethoxyethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2900000000-892144836b958cf11cd6	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9600000000-0b136db499d75c122062	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-e0e3e998cd860d8927b0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-d22a2c6587d7d5d872f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-4900000000-3a1beeb11fdc707267ff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0092-9400000000-d5926c9426d4c58b63d5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-2900000000-4f53a54c222dc9dc1103	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-4900000000-ea981519b117ed48e9f5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-8900000000-c9e85bbde3260b78741f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-7900000000-a9ccb6c455b1a5740ad0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-fdc10d80851618feba38	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-6192737e79d9f095af87	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

72775

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

80584

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41610

CRC / DFC (Dictionary of Food Compounds) ID

HFG98-S:FCZ62-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1049021

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bluebell	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lime blossom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.