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Showing metabocard for Benzofuran, 4,7-dimethyl- (HMDB0059897)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:35:34 UTC
Update Date2023-02-21 17:29:36 UTC
HMDB IDHMDB0059897
Secondary Accession Numbers
  • HMDB59897
Metabolite Identification
Common NameBenzofuran, 4,7-dimethyl-
DescriptionBenzofuran, 4,7-dimethyl- belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofuran, 4,7-dimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

33109
  Mrv0541 12191221402D          

 21 22  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

HMDB0059897
     RDKit          3D
Benzofuran, 4,7-dimethyl-
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8289   -0.2813   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.4051   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.6305   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.7336   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.6287   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7539   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.5923    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.7982    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.6837    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.0282    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.6982    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.5346   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.1159    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -1.2834   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.4864   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -2.6890   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.0740    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1680   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.6203   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    3.7653    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.4335    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

33109
  Mrv0541 12191221402D          

 21 22  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059897

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3

> <INCHI_KEY>
PFXVPEGRXODMIQ-UHFFFAOYSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.508785434602927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dimethyl-1-benzofuran

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.1592119953333326

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.065932072861942

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
44.981500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzofuran, 4,7-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

HMDB0059897
     RDKit          3D
Benzofuran, 4,7-dimethyl-
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8289   -0.2813   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.4051   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.6305   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.7336   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.6287   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7539   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.5923    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.7982    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.6837    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.0282    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.6982    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.5346   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.1159    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -1.2834   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.4864   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -2.6890   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.0740    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1680   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.6203   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    3.7653    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.4335    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 33109                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.205  -1.239   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.205   1.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.104   0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.253   1.247   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.253  -1.247   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.501   2.147   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.369   3.080   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       4.414   4.035   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.459   3.080   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.459  -3.080   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.414  -4.035   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.369  -3.080   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.058   0.000   0.000  0.00  0.00           H+0
CONECT    1    3   11                                                       
CONECT    2    3    4    8                                                  
CONECT    3    1    2    5                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    7   10                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    2   11   14                                                  
CONECT    9    4   15   16   17                                             
CONECT   10    5   18   19   20                                             
CONECT   11    1    8   21                                                  
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END
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3D PDB for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

COMPND    HMDB0059897
HETATM    1  C1  UNL     1       2.829  -0.281  -0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.349  -0.405  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.718  -1.631  -0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.662  -1.734  -0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.468  -0.629  -0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.955  -0.754  -0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.841   0.592   0.093  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.320   1.798   0.263  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.354   2.684   0.350  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.863   2.028   0.229  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.538   0.698   0.066  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.187   0.535  -0.758  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.229  -0.116   0.908  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.238  -1.283  -0.434  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.356  -2.486  -0.371  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.157  -2.689  -0.324  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.289  -1.074   1.010  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.462   0.168  -0.349  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.213  -1.620  -0.680  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.445   3.765   0.493  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.859   2.434   0.253  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   17   18   19
CONECT    7    8   11   11
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   21
END
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SMILES for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059897 (Benzofuran, 4,7-dimethyl-)

InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
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SynonymsNot Available
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name4,7-dimethyl-1-benzofuran
Traditional Namebenzofuran, 4,7-dimethyl-
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
InChI KeyPFXVPEGRXODMIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP3.56ALOGPS
logP3.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.98 m³·mol⁻¹ChemAxon
Polarizability16.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.58631661259
DarkChem[M-H]-128.25431661259
DeepCCS[M+H]+146.46930932474
DeepCCS[M-H]-144.07430932474
DeepCCS[M-2H]-177.57830932474
DeepCCS[M+Na]+153.66630932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-129.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzofuran, 4,7-dimethyl-[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]1962.6Standard polar33892256
Benzofuran, 4,7-dimethyl-[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]1302.1Standard non polar33892256
Benzofuran, 4,7-dimethyl-[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]1260.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzofuran, 4,7-dimethyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-1900000000-f6143aa725d21078787a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzofuran, 4,7-dimethyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzofuran, 4,7-dimethyl- 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 - Benzofuran, 4,7-dimethyl- 10V, Positive-QTOFsplash10-0002-0900000000-b592511471df806b902b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzofuran, 4,7-dimethyl- 20V, Positive-QTOFsplash10-0002-0900000000-9b6a81f96292c262e2402016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzofuran, 4,7-dimethyl- 40V, Positive-QTOFsplash10-0ufr-9400000000-f010fc9fb84cd0e6df172016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzofuran, 4,7-dimethyl- 10V, Negative-QTOFsplash10-0002-0900000000-48fabfc2389a2b649abc2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzofuran, 4,7-dimethyl- 20V, Negative-QTOFsplash10-0002-0900000000-f15f0c6df46563a5b3332016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzofuran, 4,7-dimethyl- 40V, Negative-QTOFsplash10-0gba-3900000000-1bd55f565aeeeddaf4652016-09-12Wishart 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
  • Membrane (predicted from logP)
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33109
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available