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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:47 UTC
Update Date2023-02-21 17:22:29 UTC
HMDB IDHMDB0032615
Secondary Accession Numbers
  • HMDB32615
Metabolite Identification
Common Name1,1-Dimethoxy-2-phenylethane
Description1,1-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
Data?1677000149
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061306352D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

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

HMDB0032615
     RDKit          3D
1,1-Dimethoxy-2-phenylethane
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.1750   -1.2394   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.0515   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.4225   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.2504    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.5378    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    0.2715    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.9435    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.8226    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.0220   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6345   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    0.7854    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.8132   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.7514   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -1.8629   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.2389   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.2108   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.6193    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -2.1681   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.3934    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    1.5624    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    1.3609    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.0495   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.2678   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.8612   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.7057   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.7631    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)


  Mrv0541 05061306352D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032615

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.500237576902975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,2-dimethoxyethyl)benzene

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.1878848533333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9963570410617106

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
48.271600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (2,2-dimethoxyethyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

HMDB0032615
     RDKit          3D
1,1-Dimethoxy-2-phenylethane
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.1750   -1.2394   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.0515   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -0.4225   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.2504    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.5378    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    0.2715    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.9435    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.8226    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.0220   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.6345   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    0.7854    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.8132   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.7514   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -1.8629   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -0.2389   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.2108   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -1.6193    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -2.1681   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.3934    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    1.5624    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    1.3609    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.0495   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.2678   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.8612   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.7057   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.7631    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

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

COMPND    HMDB0032615
HETATM    1  C1  UNL     1      -3.175  -1.239  -1.379  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.662  -1.052  -0.117  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.439  -0.422  -0.083  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.358  -1.250   0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.946  -0.538   0.583  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.257   0.271   1.675  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.462   0.943   1.714  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.368   0.823   0.676  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.083   0.022  -0.425  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.874  -0.634  -0.433  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.535   0.785   0.590  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.240   1.813  -0.282  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.154  -1.751  -1.268  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.563  -1.863  -2.040  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.406  -0.239  -1.817  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.152  -0.211  -1.132  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.642  -1.619   1.564  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.203  -2.168  -0.064  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.577   0.393   2.507  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.672   1.562   2.574  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.324   1.361   0.716  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.808  -0.049  -1.212  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.645  -1.268  -1.300  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.924   1.861  -1.159  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.212   1.706  -0.719  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.351   2.763   0.264  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4   11   16
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12
CONECT   12   24   25   26
END
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SMILES for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

COC(CC1=CC=CC=C1)OC
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INCHI for HMDB0032615 (1,1-Dimethoxy-2-phenylethane)

InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2,2-Dimethoxyethyl)-benzeneHMDB
(2,2-Dimethoxyethyl)benzene, 9ciHMDB
1,1-Dimethoxy-2-phenyl-ethaneHMDB
2,2-Dimethoxy-1-phenylethaneHMDB
2-Phenylacetaldehyde dimethyl acetalHMDB
Acetaldehyde, phenyl-, dimethyl acetalHMDB
alpha-Tolyl aldehyde dimethyl acetalHMDB
alpha-Tolylaldehyde dimethyl acetalHMDB
FEMA 2876HMDB
Hyscylene PHMDB
PadmaHMDB
Phenacetaldehyde dimethyl acetalHMDB
Phenylacetaldehyde dimethyl acetalHMDB
Phenylacetaldehyde dimethylacetalHMDB
Phenylacetic aldehyde dimethyl acetalHMDB
ViridineHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name(2,2-dimethoxyethyl)benzene
Traditional Namebenzene, (2,2-dimethoxyethyl)-
CAS Registry Number101-48-4
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 KeyWNJSKZBEWNVKGU-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point219.00 to 221.00 °C. @ 754.00 mm HgThe Good Scents Company Information System
Water Solubility1439 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.692 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP1.72ALOGPS
logP2.19ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.27 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.33531661259
DarkChem[M-H]-135.00831661259
DeepCCS[M+H]+134.32430932474
DeepCCS[M-H]-130.49630932474
DeepCCS[M-2H]-167.88530932474
DeepCCS[M+Na]+143.3830932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+140.132859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-140.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dimethoxy-2-phenylethaneCOC(CC1=CC=CC=C1)OC2160.4Standard polar33892256
1,1-Dimethoxy-2-phenylethaneCOC(CC1=CC=CC=C1)OC1210.6Standard non polar33892256
1,1-Dimethoxy-2-phenylethaneCOC(CC1=CC=CC=C1)OC1214.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane EI-B (Non-derivatized)splash10-004i-9100000000-d5f5d18ae8fc6a82df922017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane EI-B (Non-derivatized)splash10-004i-9100000000-d5f5d18ae8fc6a82df922018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-4679022272a68e57e0992017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-2-phenylethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Positive-QTOFsplash10-014i-1900000000-78bc27e484f503ca804a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Positive-QTOFsplash10-014l-5900000000-fe8983936454d33376a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Positive-QTOFsplash10-0006-9100000000-794cad83b7f9c9fc652b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Negative-QTOFsplash10-014i-0900000000-1a9b82188172105d35f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Negative-QTOFsplash10-014i-2900000000-6fa0aa216cea87a7b9d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Negative-QTOFsplash10-056r-9500000000-3b59e0f6a1a62038394f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Positive-QTOFsplash10-00ko-9800000000-d4357242acc022a9e5bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Positive-QTOFsplash10-054o-9400000000-e4a368274cd43b5668b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Positive-QTOFsplash10-0006-9000000000-8023a928b434fee006252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 10V, Negative-QTOFsplash10-014l-5900000000-b5407a9dba71c3c72d1d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 20V, Negative-QTOFsplash10-0006-9100000000-b307bafc350b1aa9278b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-2-phenylethane 40V, Negative-QTOFsplash10-01ox-9500000000-5fa12a8bc68cf82c5d442021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010556
KNApSAcK IDNot Available
Chemspider ID13876435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009972
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .