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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:47 UTC

Update Date

2023-02-21 17:22:29 UTC

HMDB ID

HMDB0032615

Secondary Accession Numbers

HMDB32615

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    9   10                                                       
CONECT    9    6    7    8                                                  
CONECT   10    8   11   12                                                  
CONECT   11    1   10                                                       
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	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

Chemical Formula

C₁₀H₁₄O₂

Average Molecular Weight

166.217

Monoisotopic Molecular Weight

166.099379692

IUPAC Name

(2,2-dimethoxyethyl)benzene

Traditional Name

benzene, (2,2-dimethoxyethyl)-

CAS Registry Number

101-48-4

SMILES

COC(CC1=CC=CC=C1)OC

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

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

Ontology

Bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032615)
Cytoplasm (HMDB: HMDB0032615)

Source

Endogenous

Endogenous (HMDB: HMDB0032615)

Exogenous

Food

Food (HMDB: HMDB0032615)

Exogenous (HMDB: HMDB0032615)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032615)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	219.00 to 221.00 °C. @ 754.00 mm Hg	The Good Scents Company Information System
Water Solubility	1439 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.692 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.335	31661259
DarkChem	[M-H]-	135.008	31661259
DeepCCS	[M+H]+	134.324	30932474
DeepCCS	[M-H]-	130.496	30932474
DeepCCS	[M-2H]-	167.885	30932474
DeepCCS	[M+Na]+	143.38	30932474
AllCCS	[M+H]+	136.0	32859911
AllCCS	[M+H-H2O]+	131.6	32859911
AllCCS	[M+NH4]+	140.1	32859911
AllCCS	[M+Na]+	141.3	32859911
AllCCS	[M-H]-	137.4	32859911
AllCCS	[M+Na-2H]-	138.6	32859911
AllCCS	[M+HCOO]-	140.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.36 minutes	32390414
Predicted by Siyang on May 30, 2022	15.6711 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2194.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	546.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	348.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	608.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	651.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1419.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	544.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1322.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	475.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	478.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dimethoxy-2-phenylethane	COC(CC1=CC=CC=C1)OC	2160.4	Standard polar	33892256
1,1-Dimethoxy-2-phenylethane	COC(CC1=CC=CC=C1)OC	1210.6	Standard non polar	33892256
1,1-Dimethoxy-2-phenylethane	COC(CC1=CC=CC=C1)OC	1214.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane EI-B (Non-derivatized)	splash10-004i-9100000000-d5f5d18ae8fc6a82df92	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane EI-B (Non-derivatized)	splash10-004i-9100000000-d5f5d18ae8fc6a82df92	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-4679022272a68e57e099	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Positive-QTOF	splash10-014i-1900000000-78bc27e484f503ca804a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Positive-QTOF	splash10-014l-5900000000-fe8983936454d33376a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Positive-QTOF	splash10-0006-9100000000-794cad83b7f9c9fc652b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Negative-QTOF	splash10-014i-0900000000-1a9b82188172105d35f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Negative-QTOF	splash10-014i-2900000000-6fa0aa216cea87a7b9d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Negative-QTOF	splash10-056r-9500000000-3b59e0f6a1a62038394f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Positive-QTOF	splash10-00ko-9800000000-d4357242acc022a9e5bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Positive-QTOF	splash10-054o-9400000000-e4a368274cd43b5668b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Positive-QTOF	splash10-0006-9000000000-8023a928b434fee00625	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Negative-QTOF	splash10-014l-5900000000-b5407a9dba71c3c72d1d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Negative-QTOF	splash10-0006-9100000000-b307bafc350b1aa9278b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Negative-QTOF	splash10-01ox-9500000000-5fa12a8bc68cf82c5d44	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010556

KNApSAcK ID

Not Available

Chemspider ID

13876435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60995

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1009972

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1,1-Dimethoxy-2-phenylethane (HMDB0032615)

MOL for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

3D MOL for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

3D SDF for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

3D-SDF for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

PDB for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

3D PDB for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

SMILES for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

INCHI for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

Structure for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

3D Structure for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra