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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:01:14 UTC

Update Date

2023-02-21 17:24:35 UTC

HMDB ID

HMDB0035076

Secondary Accession Numbers

HMDB35076

Metabolite Identification

Common Name

2-(2-Methylpropoxy)naphthalene

Description

2-(2-Methylpropoxy)naphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-(2-Methylpropoxy)naphthalene is a sweet, blossom, and fruity tasting compound. Based on a literature review very few articles have been published on 2-(2-Methylpropoxy)naphthalene.

Structure

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

HMDB0035076
     RDKit          3D
2-(2-Methylpropoxy)naphthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.1975   -0.7933    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2561   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.6068    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.3008   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.4772   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.0300   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.2456   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.6223    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.8549    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.2763    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.5187    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    0.6978    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.1313   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    0.3482   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    0.7609   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.8155    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.6650    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.7795    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.0796   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.4305   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.8356    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.5700    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.5930   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.1503   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.9092    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.5810    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.2317    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -0.8533    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    1.3062   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    2.0932   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    1.7249   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
M  END

  Mrv0541 05061308132D          

 15 16  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -0.7145    2.0625    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
    0.0000    2.4750    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
    2.1434    1.2375    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035076

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

> <INCHI_KEY>
XOHIHZHSDMWWMS-UHFFFAOYSA-N

> <FORMULA>
C14H16O

> <MOLECULAR_WEIGHT>
200.2762

> <EXACT_MASS>
200.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.824861683228185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methylpropoxy)naphthalene

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.049354483

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845295329090977

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
62.715600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpropoxy)naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035076
     RDKit          3D
2-(2-Methylpropoxy)naphthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.1975   -0.7933    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2561   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.6068    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.3008   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.4772   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.0300   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.2456   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.6223    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.8549    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.2763    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.5187    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    0.6978    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.1313   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    0.3482   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    0.7609   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.8155    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.6650    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.7795    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.0796   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.4305   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.8356    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.5700    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.5930   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.1503   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.9092    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.5810    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.2317    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -0.8533    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    1.3062   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    2.0932   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    1.7249   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   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
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   13   14                                                       
CONECT   10   11   15                                                       
CONECT   11    1    2   10                                                  
CONECT   12    5    7   13                                                  
CONECT   13    6    9   12                                                  
CONECT   14    8    9   15                                                  
CONECT   15   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0035076
HETATM    1  C1  UNL     1      -3.197  -0.793   0.786  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.396   0.256  -0.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.501   1.607   0.464  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.473   0.301  -1.398  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.159   0.477  -1.205  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.044  -0.030  -0.688  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.051  -1.246  -0.050  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.295  -1.622   0.437  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.430  -0.855   0.317  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.656  -1.276   0.821  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.796  -0.519   0.707  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.695   0.698   0.066  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.489   1.131  -0.440  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.334   0.348  -0.316  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.127   0.761  -0.812  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.172  -1.816   0.339  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.341  -0.665   1.464  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.108  -0.779   1.453  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.433   0.080  -0.665  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.138   2.431  -0.169  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.548   1.836   0.746  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.925   1.570   1.433  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.660  -0.593  -2.083  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.825   1.150  -2.097  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.801  -1.909   0.062  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.361  -2.581   0.939  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.687  -2.232   1.314  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.765  -0.853   1.107  1.00  0.00           H  
HETATM   29  H14 UNL     1       5.584   1.306  -0.032  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.375   2.093  -0.955  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.074   1.725  -1.314  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   14
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
CONECT   14   15   15
CONECT   15   31
END

HMDB0035076
     RDKit          3D
2-(2-Methylpropoxy)naphthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.1975   -0.7933    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2561   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.6068    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.3008   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    0.4772   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.0300   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -1.2456   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.6223    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.8549    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.2763    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.5187    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    0.6978    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.1313   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    0.3482   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    0.7609   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.8155    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.6650    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.7795    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.0796   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.4305   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    1.8356    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    1.5700    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.5930   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.1503   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.9092    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.5810    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.2317    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -0.8533    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    1.3062   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    2.0932   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    1.7249   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Methylpropoxy)-naphthalene	HMDB
2-Isobutoxy-naphthalene	HMDB
2-Isobutoxynaphthalene	HMDB
2-Naphthyl isobutyl ether	HMDB
beta-Naphthol isobutyl ether	HMDB
beta-Naphthyl isobutyl ether	HMDB
Ether, isobutyl(2-naphthyl)	HMDB
FEMA 3719	HMDB
Fragarol	HMDB
Fragarole	HMDB
Isobutyl 2-naphthyl ether	HMDB
Isobutyl beta-naphthyl ether	HMDB
Naphthalene, 2-isobutoxy- (7ci,8ci)	HMDB
Nerolin fragarol	HMDB

Chemical Formula

C₁₄H₁₆O

Average Molecular Weight

200.2762

Monoisotopic Molecular Weight

200.120115134

IUPAC Name

2-(2-methylpropoxy)naphthalene

Traditional Name

2-(2-methylpropoxy)naphthalene

CAS Registry Number

2173-57-1

SMILES

CC(C)COC1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

InChI Key

XOHIHZHSDMWWMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035076)
Cell membrane (HMDB: HMDB0035076)

Source

Exogenous

Exogenous (HMDB: HMDB0035076)

Food

Food (HMDB: HMDB0035076)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0035076)

Biological role

Nutrient (HMDB: HMDB0035076)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	33 °C	Not Available
Boiling Point	308.00 to 309.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0012 mg/mL	Not Available
LogP	4.727 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.65	ALOGPS
logP	4.05	ChemAxon
logS	-5	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	62.72 m³·mol⁻¹	ChemAxon
Polarizability	23.82 Å³	ChemAxon
Number of Rings	2	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]+	147.035	31661259
DarkChem	[M-H]-	144.826	31661259
DeepCCS	[M+H]+	146.571	30932474
DeepCCS	[M-H]-	144.214	30932474
DeepCCS	[M-2H]-	178.984	30932474
DeepCCS	[M+Na]+	153.92	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Methylpropoxy)naphthalene	CC(C)COC1=CC2=CC=CC=C2C=C1	2391.1	Standard polar	33892256
2-(2-Methylpropoxy)naphthalene	CC(C)COC1=CC2=CC=CC=C2C=C1	1660.8	Standard non polar	33892256
2-(2-Methylpropoxy)naphthalene	CC(C)COC1=CC2=CC=CC=C2C=C1	1678.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene EI-B (Non-derivatized)	splash10-0006-1910000000-3a6831e046b99bc03c76	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene EI-B (Non-derivatized)	splash10-0006-1910000000-3a6831e046b99bc03c76	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5900000000-8f12d624724e3d8696ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Methylpropoxy)naphthalene 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-(2-Methylpropoxy)naphthalene 10V, Positive-QTOF	splash10-0udi-3090000000-2e466dd331803113ab48	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Positive-QTOF	splash10-0zfr-9370000000-d2e159cd88f94f54d151	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Positive-QTOF	splash10-0a4i-9200000000-ccd475f7e1604d06fb88	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Negative-QTOF	splash10-0002-0900000000-d99fa25664cbd0762f8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Negative-QTOF	splash10-0005-0900000000-c03663cf8ccb2845402e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Negative-QTOF	splash10-0006-0900000000-b5ebca08d29d1755105a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Positive-QTOF	splash10-0f6t-0940000000-2edcabb7d586f30b5bfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Positive-QTOF	splash10-0002-2900000000-9280b8d18e77d827eb70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Positive-QTOF	splash10-00or-1900000000-075878590bdde27750e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 10V, Negative-QTOF	splash10-0002-0900000000-2fb9f787db46a9bc1ce8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 20V, Negative-QTOF	splash10-0006-0900000000-30f2eda2e9ea79c65563	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methylpropoxy)naphthalene 40V, Negative-QTOF	splash10-00kf-0900000000-8a1c4d3de4567b76e0d4	2021-09-22	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

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

FDB013700

KNApSAcK ID

Not Available

Chemspider ID

15722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16582

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1020171

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-(2-Methylpropoxy)naphthalene (HMDB0035076)

MOL for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

3D MOL for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

3D SDF for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

3D-SDF for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

PDB for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

3D PDB for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

SMILES for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

INCHI for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

Structure for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

3D Structure for HMDB0035076 (2-(2-Methylpropoxy)naphthalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra