Showing Compound 1,1-Dimethoxy-2-phenylethane (FDB010556)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:11 UTC

Update date

2015-07-20 22:33:38 UTC

Primary ID

FDB010556

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dimethoxy-2-phenylethane

Description

1,1-Dimethoxy-2-phenylethane 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. 1,1-Dimethoxy-2-phenylethane is a bitter, earthy, and floral tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxy-2-phenylethane.

CAS Number

101-48-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(2,2-Dimethoxyethyl)-benzene	HMDB
(2,2-Dimethoxyethyl)benzene, 9ci	HMDB
1,1-Dimethoxy-2-phenyl-ethane	HMDB
2,2-Dimethoxy-1-phenylethane	HMDB
2-Phenylacetaldehyde dimethyl acetal	HMDB
Acetaldehyde, phenyl-, dimethyl acetal	HMDB
alpha-Tolyl aldehyde dimethyl acetal	HMDB
alpha-Tolylaldehyde dimethyl acetal	HMDB
FEMA 2876	HMDB
Hyscylene P	HMDB
Padma	HMDB
Phenacetaldehyde dimethyl acetal	HMDB
Phenylacetaldehyde dimethyl acetal	HMDB
Phenylacetaldehyde dimethylacetal	HMDB
Phenylacetic aldehyde dimethyl acetal	HMDB
Viridine	HMDB
(2,2-Dimethoxyethyl)benzene, 9CI	db_source
α-tolylaldehyde dimethyl acetal	biospider
1,1-Dimethoxy-2-phenylethane	db_source
Alpha-tolyl aldehyde dimethyl acetal	biospider
Alpha-tolylaldehyde dimethyl acetal	biospider
Benzene, (2,2-dimethoxyethyl)-	biospider
Ethane, 1,1-dimethoxy-2-phenyl-	biospider
Hyscylene p	biospider
Viridine [benzene (2,2-di-methoxy ethyl)]	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	1.72	ALOGPS
logP	2.19	ChemAxon
logS	-2.8	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	48.27 m³·mol⁻¹	ChemAxon
Polarizability	18.5 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

C10H14O2

IUPAC name

(2,2-dimethoxyethyl)benzene

InChI Identifier

InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3

InChI Key

WNJSKZBEWNVKGU-UHFFFAOYSA-N

Isomeric SMILES

COC(CC1=CC=CC=C1)OC

Average Molecular Weight

166.217

Monoisotopic Molecular Weight

166.099379692

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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.26%; H 8.49%; O 19.25%	DFC
Melting Point	Not Available
Boiling Point	Bp754 219-221°	DFC
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	d180 1	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,1-Dimethoxy-2-phenylethane, non-derivatized, GC-MS Spectrum	splash10-004i-9100000000-d5f5d18ae8fc6a82df92	Spectrum
GC-MS	1,1-Dimethoxy-2-phenylethane, non-derivatized, GC-MS Spectrum	splash10-004i-9100000000-d5f5d18ae8fc6a82df92	Spectrum
Predicted GC-MS	1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-4679022272a68e57e099	Spectrum
Predicted GC-MS	1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,1-Dimethoxy-2-phenylethane, 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	splash10-014i-1900000000-78bc27e484f503ca804a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-5900000000-fe8983936454d33376a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-794cad83b7f9c9fc652b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-1a9b82188172105d35f4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-6fa0aa216cea87a7b9d4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9500000000-3b59e0f6a1a62038394f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ko-9800000000-d4357242acc022a9e5bf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-9400000000-e4a368274cd43b5668b6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8023a928b434fee00625	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014l-5900000000-b5407a9dba71c3c72d1d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-b307bafc350b1aa9278b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9500000000-5fa12a8bc68cf82c5d44	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13876435

ChEMBL ID

CHEMBL3185401

KEGG Compound ID

Not Available

Pubchem Compound ID

60995

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32615

CRC / DFC (Dictionary of Food Compounds) ID

HFG98-S:FCX88-F

EAFUS ID

2989

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

rw1009971

SuperScent ID

60995

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
hyacinth	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
foliage	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rosy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755