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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:55 UTC

Update Date

2023-02-21 17:25:45 UTC

HMDB ID

HMDB0037272

Secondary Accession Numbers

HMDB37272

Metabolite Identification

Common Name

2-Ethoxy-1-methyl-4-(1-methylethyl)benzene

Description

2-Ethoxy-1-methyl-4-(1-methylethyl)benzene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene.

Structure

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

HMDB0037272
     RDKit          3D
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.0695    1.9327    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.3889    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.0556   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.5922   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.1286   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.4442   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.3190   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4206   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.9430    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.8003   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -2.5679   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9476   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.7893   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.1840    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.7832    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    2.2196    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.9615   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    1.6622    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.1990    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.3352   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.6309   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.1462   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    2.3652   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.3294    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    1.9721    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.9775    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.3349   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -3.6321   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -3.1636    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -2.2945   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -3.7175   -1.1859 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0037272
     RDKit          3D
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.0695    1.9327    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.3889    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.0556   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.5922   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.1286   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.4442   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.3190   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4206   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.9430    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.8003   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -2.5679   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9476   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.7893   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.1840    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.7832    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    2.2196    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.9615   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    1.6622    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.1990    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.3352   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.6309   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.1462   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    2.3652   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.3294    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    1.9721    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.9775    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.3349   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -3.6321   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -3.1636    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -2.2945   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -3.7175   -1.1859 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   13                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   11   12                                                       
CONECT    9    2    3   11                                                  
CONECT   10    4    6   12                                                  
CONECT   11    7    8    9                                                  
CONECT   12    8   10   13                                                  
CONECT   13    5   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0037272
HETATM    1  C1  UNL     1       2.069   1.933   1.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.633   1.389   0.142  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.382   0.056  -0.099  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.200  -0.592  -0.238  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.031   0.129  -0.135  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.220  -0.444  -0.262  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.485   0.319  -0.154  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.566   1.421  -1.189  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.548   0.943   1.226  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.271  -1.800  -0.501  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.109  -2.568  -0.612  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.134  -1.948  -0.477  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.365  -2.789  -0.599  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.442   1.184   1.978  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.407   2.783   1.195  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.890   2.220   2.126  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.193   1.961  -0.730  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.712   1.662   0.109  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.025   1.199   0.050  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.339  -0.335  -0.287  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.642   1.631  -1.349  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.132   1.146  -2.155  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.113   2.365  -0.831  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.175   0.329   1.910  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.958   1.972   1.140  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.525   0.978   1.683  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.207  -2.335  -0.615  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.147  -3.632  -0.799  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.688  -3.164   0.393  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.163  -2.294  -1.157  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.102  -3.718  -1.186  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6   19
CONECT    6    7   10   10
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0037272
     RDKit          3D
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.0695    1.9327    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.3889    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.0556   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.5922   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.1286   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.4442   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.3190   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.4206   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.9430    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.8003   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -2.5679   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.9476   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.7893   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.1840    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.7832    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    2.2196    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.9615   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    1.6622    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.1990    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.3352   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.6309   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.1462   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    2.3652   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.3294    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    1.9721    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.9775    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.3349   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -3.6321   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -3.1636    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -2.2945   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -3.7175   -1.1859 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene, 9ci	HMDB
2-Ethoxy-4-isopropyl-1-methylbenzene	HMDB
5-[(1-Thioxoethyl)amino]-2-pyridinecarboxylic acid	HMDB
Carvacryl ethyl ether	HMDB
FEMA 2246	HMDB
Pyridine deriv. 28	HMDB

Chemical Formula

C₁₂H₁₈O

Average Molecular Weight

178.2707

Monoisotopic Molecular Weight

178.135765198

IUPAC Name

2-ethoxy-1-methyl-4-(propan-2-yl)benzene

Traditional Name

2-ethoxy-4-isopropyl-1-methylbenzene

CAS Registry Number

4732-13-2

SMILES

CCOC1=C(C)C=CC(=C1)C(C)C

InChI Identifier

InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3

InChI Key

DOTAGKFIHPPPTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Cumene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037272)

Source

Endogenous

Endogenous (HMDB: HMDB0037272)

Animal

Animal (HMDB: HMDB0037272)

Exogenous

Food

Food (HMDB: HMDB0037272)

Exogenous (HMDB: HMDB0037272)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037272)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037272)

Lipid metabolism pathway (HMDB: HMDB0037272)

Cellular process

Cell signaling (HMDB: HMDB0037272)

Biochemical process

Lipid transport (HMDB: HMDB0037272)

Role

Biological role

Energy source (HMDB: HMDB0037272)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037272)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037272)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	235.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	7.05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.499 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.68	ALOGPS
logP	3.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.5 m³·mol⁻¹	ChemAxon
Polarizability	21.95 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]+	142.215	31661259
DarkChem	[M-H]-	140.31	31661259
DeepCCS	[M+H]+	147.266	30932474
DeepCCS	[M-H]-	144.908	30932474
DeepCCS	[M-2H]-	179.658	30932474
DeepCCS	[M+Na]+	154.527	30932474
AllCCS	[M+H]+	136.8	32859911
AllCCS	[M+H-H2O]+	132.5	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	142.0	32859911
AllCCS	[M-H]-	143.5	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	145.6	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. Predicted by Afia on May 17, 2022.	7.07 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3016 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	33.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2176.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	710.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	452.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	845.5 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	808.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1634.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	614.2 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	1711.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	499.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	513.2 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene	CCOC1=C(C)C=CC(=C1)C(C)C	1521.1	Standard polar	33892256
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene	CCOC1=C(C)C=CC(=C1)C(C)C	1276.9	Standard non polar	33892256
2-Ethoxy-1-methyl-4-(1-methylethyl)benzene	CCOC1=C(C)C=CC(=C1)C(C)C	1294.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w4r-1900000000-10ecc8dc7b5161ab44b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 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 - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Positive-QTOF	splash10-004i-0900000000-335cb5dc868e91115617	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Positive-QTOF	splash10-004i-1900000000-907625b0eeda573fcbc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Positive-QTOF	splash10-0kur-5900000000-6f3ed9c87ea0230167e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Negative-QTOF	splash10-004i-0900000000-5b7a1667ce1aeaec9fa2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Negative-QTOF	splash10-004j-0900000000-b7890381b4f4617082a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Negative-QTOF	splash10-000t-1900000000-ab2a7da730ee66a90cae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Positive-QTOF	splash10-004i-1900000000-c177230bf5e5d028b2c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Positive-QTOF	splash10-052f-5900000000-580406fdd445425d4f8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Positive-QTOF	splash10-0036-9700000000-a94cbb339675d845be01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 10V, Negative-QTOF	splash10-004i-0900000000-1c420c1b8167732abdd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 20V, Negative-QTOF	splash10-003s-0900000000-568b25e58b496095c8b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene 40V, Negative-QTOF	splash10-001j-0900000000-fac3815782ad5036cf47	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

Extracellular
Membrane

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

FDB016290

KNApSAcK ID

Not Available

Chemspider ID

459543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527268

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1014641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Ethoxy-1-methyl-4-(1-methylethyl)benzene (HMDB0037272)

MOL for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

3D MOL for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

3D SDF for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

3D-SDF for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

PDB for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

3D PDB for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

SMILES for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

INCHI for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

Structure for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

3D Structure for HMDB0037272 (2-Ethoxy-1-methyl-4-(1-methylethyl)benzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra