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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:05 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061813

Secondary Accession Numbers

HMDB61813

Metabolite Identification

Common Name

1-(1-Methylethenyl)-4-(1-methylethyl)benzene

Description

1-(1-Methylethenyl)-4-(1-methylethyl)benzene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 1-(1-Methylethenyl)-4-(1-methylethyl)benzene is possibly neutral.

Structure

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

HMDB0061813
     RDKit          3D
1-(1-Methylethenyl)-4-(1-methylethyl)benzene
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.8065    0.4807    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.1495    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.2309   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.1276    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -0.2448   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.2762   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.0632    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.0261    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.9515   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.3708    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.4272    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    0.4549    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    0.7611    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.4778    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.2880   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.4272   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.1462   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.5119   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.5656   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.3265    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    1.6814   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.3889   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.5153   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -2.1140    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -1.5096    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.4597   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.7062    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.7525    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END

HMDB0061813
     RDKit          3D
1-(1-Methylethenyl)-4-(1-methylethyl)benzene
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.8065    0.4807    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.1495    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.2309   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.1276    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -0.2448   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.2762   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.0632    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.0261    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.9515   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.3708    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.4272    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    0.4549    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    0.7611    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.4778    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.2880   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.4272   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.1462   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.5119   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.5656   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.3265    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    1.6814   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.3889   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.5153   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -2.1140    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -1.5096    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.4597   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.7062    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.7525    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -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  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    4   12                                                  
CONECT   11    5    6    9                                                  
CONECT   12    7    8   10                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0061813
HETATM    1  C1  UNL     1      -3.807   0.481   1.191  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.048   0.149   0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.686  -0.231  -1.094  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.606   0.128   0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.860  -0.245  -0.849  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.515  -0.276  -0.809  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.188   0.063   0.357  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.672   0.026   0.390  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.274   0.952  -0.646  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.141  -1.371   0.080  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.468   0.427   1.459  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.904   0.455   1.408  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.407   0.761   2.138  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.877   0.478   1.072  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.373  -1.288  -1.307  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.270   0.427  -1.875  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.801  -0.146  -1.038  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.380  -0.512  -1.765  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.093  -0.566  -1.685  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.020   0.326   1.397  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.545   1.681  -1.046  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.707   0.389  -1.510  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.117   1.515  -0.192  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.421  -2.114   0.467  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.129  -1.510   0.578  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.253  -1.460  -1.018  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.940   0.706   2.409  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.466   0.753   2.311  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5    5   12
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   11
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
CONECT   11   12   12   27
CONECT   12   28
END

HMDB0061813
     RDKit          3D
1-(1-Methylethenyl)-4-(1-methylethyl)benzene
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.8065    0.4807    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.1495    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.2309   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.1276    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -0.2448   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.2762   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.0632    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.0261    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.9515   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.3708    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.4272    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    0.4549    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    0.7611    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.4778    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.2880   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.4272   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.1462   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.5119   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.5656   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.3265    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    1.6814   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.3889   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.5153   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -2.1140    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -1.5096    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.4597   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.7062    2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.7525    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆

Average Molecular Weight

160.2554

Monoisotopic Molecular Weight

160.125200512

IUPAC Name

1-(prop-1-en-2-yl)-4-(propan-2-yl)benzene

Traditional Name

1-isopropyl-4-(prop-1-en-2-yl)benzene

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H16/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8,10H,1H2,2-4H3

InChI Key

XMCNZCCURGYSDQ-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
Cumene
Phenylpropene
Phenylpropane
Styrene
Monocyclic benzene moiety
Benzenoid
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.76	ALOGPS
logP	4.25	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.22 m³·mol⁻¹	ChemAxon
Polarizability	20.29 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]+	136.575	31661259
DarkChem	[M-H]-	134.932	31661259
DeepCCS	[M+H]+	141.726	30932474
DeepCCS	[M-H]-	139.08	30932474
DeepCCS	[M-2H]-	175.204	30932474
DeepCCS	[M+Na]+	150.742	30932474
AllCCS	[M+H]+	131.4	32859911
AllCCS	[M+H-H2O]+	126.9	32859911
AllCCS	[M+NH4]+	135.6	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	136.9	32859911
AllCCS	[M+Na-2H]-	137.9	32859911
AllCCS	[M+HCOO]-	139.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(1-Methylethenyl)-4-(1-methylethyl)benzene	CC(C)C1=CC=C(C=C1)C(C)=C	1500.4	Standard polar	33892256
1-(1-Methylethenyl)-4-(1-methylethyl)benzene	CC(C)C1=CC=C(C=C1)C(C)=C	1187.6	Standard non polar	33892256
1-(1-Methylethenyl)-4-(1-methylethyl)benzene	CC(C)C1=CC=C(C=C1)C(C)=C	1252.7	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 - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0292-3900000000-2cb56204a16b36a6513a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1-Methylethenyl)-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 - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 10V, Positive-QTOF	splash10-03di-0900000000-c4d93f64c2c13cd55cba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 20V, Positive-QTOF	splash10-03di-0900000000-b6f2c6344ca32d903864	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 40V, Positive-QTOF	splash10-02ta-7900000000-5ec9a22d9753762f5861	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 10V, Negative-QTOF	splash10-0a4i-0900000000-e797c78f93c3fc6c7394	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 20V, Negative-QTOF	splash10-0a4i-0900000000-cf07678ec79a0a4e53ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 40V, Negative-QTOF	splash10-0a4i-0900000000-811cb06a377f2c420df7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 10V, Positive-QTOF	splash10-03di-0900000000-2c727d5b3c3883dd1a7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 20V, Positive-QTOF	splash10-01bc-2900000000-f39ff6ec7c277be0a4c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 40V, Positive-QTOF	splash10-056v-9800000000-8b48a567e71b6b99873f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 10V, Negative-QTOF	splash10-0a4i-0900000000-75ce28b41cba49d45f99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 20V, Negative-QTOF	splash10-0a4i-0900000000-75ce28b41cba49d45f99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1-Methylethenyl)-4-(1-methylethyl)benzene 40V, Negative-QTOF	splash10-0693-5900000000-ea32b0085b6054b1abcf	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16952

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methylethyl)-3- or 4-(1-methylethenyl) benzene.' U.S. Patent US4604439, issued November, 1946. [Link]
Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methylethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US4714772, issued May, 1963. [Link]
Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methlethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US4853478, issued December, 1987. [Link]
Howard A. Colvin, Kirkwood S. Cottman, Dane K. Parker, 'Functionalized monomers from 1-(1-isocyanato-1-methlethyl)-3 or 4-(1-methylethenyl) benzene.' U.S. Patent US5191083, issued December, 1984. [Link]

Showing metabocard for 1-(1-Methylethenyl)-4-(1-methylethyl)benzene (HMDB0061813)

MOL for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

3D MOL for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

3D SDF for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

3D-SDF for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

PDB for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

3D PDB for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

SMILES for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

INCHI for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

Structure for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

3D Structure for HMDB0061813 (1-(1-Methylethenyl)-4-(1-methylethyl)benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra