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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:14:21 UTC

Update Date

2023-02-21 17:25:10 UTC

HMDB ID

HMDB0036178

Secondary Accession Numbers

HMDB36178

Metabolite Identification

Common Name

2-(3-Phenylpropyl)tetrahydrofuran

Description

2-(3-Phenylpropyl)tetrahydrofuran belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-(3-Phenylpropyl)tetrahydrofuran is a sweet, fruity, and green tasting compound. Based on a literature review very few articles have been published on 2-(3-Phenylpropyl)tetrahydrofuran.

Structure

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

HMDB0036178
     RDKit          3D
2-(3-Phenylpropyl)tetrahydrofuran
 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.8716   -0.4537   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.3991   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -1.1362   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.0715    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.3416    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.9420   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.1924    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.0288    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -1.0645   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.0390   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.3484   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.3794    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0170    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.7562    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -0.6583   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -2.3507   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.8809   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.9948    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -0.6209    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.3067   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    1.9528   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.8813    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.7650   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.4284    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8567   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.0495   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -1.1315   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -1.7994   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.3571   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    1.1256   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.9537    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    1.5120    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 14  1  1  0
 12  8  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
M  END

HMDB0036178
     RDKit          3D
2-(3-Phenylpropyl)tetrahydrofuran
 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.8716   -0.4537   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.3991   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -1.1362   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.0715    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.3416    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.9420   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.1924    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.0288    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -1.0645   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.0390   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.3484   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.3794    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0170    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.7562    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -0.6583   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -2.3507   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.8809   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.9948    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -0.6209    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.3067   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    1.9528   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.8813    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.7650   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.4284    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8567   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.0495   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -1.1315   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -1.7994   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.3571   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    1.1256   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.9537    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    1.5120    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 14  1  1  0
 12  8  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  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       3.802   8.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   9.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.907  -0.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   8.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.382   1.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.367  -0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.891   1.290   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8    9                                                       
CONECT    5   10   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    4   13                                                       
CONECT   10    5   13                                                       
CONECT   11    5   14                                                       
CONECT   12    6    7    8                                                  
CONECT   13    9   10   14                                                  
CONECT   14   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0036178
HETATM    1  C1  UNL     1      -4.872  -0.454  -0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.888  -1.399  -0.526  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.563  -1.136  -0.174  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.189   0.072   0.372  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.771   0.342   0.744  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.010   0.942  -0.373  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.424   1.192   0.085  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.164  -0.029   0.520  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.290  -1.064  -0.557  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.760  -1.039  -0.891  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.141   0.348  -0.363  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.466   0.379   0.831  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.173   1.017   0.561  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.500   0.756   0.209  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.906  -0.658  -0.611  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.168  -2.351  -0.953  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.798  -1.881  -0.325  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.682   0.995   1.632  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.252  -0.621   1.021  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.015   0.307  -1.282  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.389   1.953  -0.675  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.391   1.881   0.976  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.991   1.765  -0.683  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.699  -0.428   1.456  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.653  -0.857  -1.448  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.951  -2.049  -0.166  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.972  -1.131  -1.956  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.288  -1.799  -0.262  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.244   0.357  -0.251  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.883   1.126  -1.082  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.899   1.954   0.981  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.264   1.512   0.364  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   12   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   13   14   14   31
CONECT   14   32
END

HMDB0036178
     RDKit          3D
2-(3-Phenylpropyl)tetrahydrofuran
 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.8716   -0.4537   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.3991   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -1.1362   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.0715    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.3416    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.9420   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.1924    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.0288    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -1.0645   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -1.0390   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.3484   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.3794    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0170    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    0.7562    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -0.6583   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -2.3507   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.8809   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.9948    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -0.6209    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.3067   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    1.9528   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.8813    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.7650   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.4284    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8567   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.0495   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -1.1315   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -1.7994   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.3571   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    1.1256   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.9537    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    1.5120    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  2  0
 14  1  1  0
 12  8  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-3-(tetrahydrofuryl-2)propane	HMDB
2-Hydrocinnamyltetrahydrofuran	HMDB
alpha-(3-Phenylpropyl)tetrahydrofuran	HMDB
FEMA 2898	HMDB
tetrahydro-2-(3-Phenylpropyl)-furan	HMDB
tetrahydro-2-(3-Phenylpropyl)furan	HMDB
tetrahydro-2-(3-Phenylpropyl)furan, 9ci	HMDB

Chemical Formula

C₁₃H₁₈O

Average Molecular Weight

190.2814

Monoisotopic Molecular Weight

190.135765198

IUPAC Name

2-(3-phenylpropyl)oxolane

Traditional Name

2-(3-phenylpropyl)oxolane

CAS Registry Number

3208-40-0

SMILES

C(CC1CCCO1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2

InChI Key

PBXKRPSGIACPQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036178)
Cell membrane (HMDB: HMDB0036178)

Source

Exogenous

Food

Food (HMDB: HMDB0036178)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036178)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036178)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	105.00 to 107.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.506 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.49	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.1	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	4	ChemAxon
Refractivity	58.79 m³·mol⁻¹	ChemAxon
Polarizability	23.12 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]+	144.267	31661259
DarkChem	[M-H]-	141.867	31661259
DeepCCS	[M+H]+	141.906	30932474
DeepCCS	[M-H]-	138.606	30932474
DeepCCS	[M-2H]-	175.759	30932474
DeepCCS	[M+Na]+	151.297	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3-Phenylpropyl)tetrahydrofuran	C(CC1CCCO1)CC1=CC=CC=C1	2075.5	Standard polar	33892256
2-(3-Phenylpropyl)tetrahydrofuran	C(CC1CCCO1)CC1=CC=CC=C1	1523.6	Standard non polar	33892256
2-(3-Phenylpropyl)tetrahydrofuran	C(CC1CCCO1)CC1=CC=CC=C1	1553.6	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-(3-Phenylpropyl)tetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-9cdf862908381cb7e002	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 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-(3-Phenylpropyl)tetrahydrofuran 10V, Positive-QTOF	splash10-0006-1900000000-cb33d4c9f3c9daa84431	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Positive-QTOF	splash10-0006-7900000000-31708fce6e40aa5e97df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Positive-QTOF	splash10-0006-9200000000-030f237b69e3329ae720	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 10V, Negative-QTOF	splash10-000i-0900000000-909cf7866a61fb32552e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Negative-QTOF	splash10-000i-1900000000-4c2c2e0c1e9aba31b067	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Negative-QTOF	splash10-054x-9700000000-48c1c21f8a72d9d53d2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 10V, Negative-QTOF	splash10-000i-0900000000-e256e4b34c2e1cd9831e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Negative-QTOF	splash10-000i-0900000000-689518065edc0b49f675	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Negative-QTOF	splash10-002f-9300000000-ef629f8e3fee3818faa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 10V, Positive-QTOF	splash10-0006-5900000000-84e48bf2c036dbe1d31c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Positive-QTOF	splash10-0006-9400000000-12bba1e6d274c7c9e3ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Positive-QTOF	splash10-002f-9200000000-d3149cb54bcbcf68d088	2021-09-24	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

FDB015032

KNApSAcK ID

Not Available

Chemspider ID

56269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62490

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1017821

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-(3-Phenylpropyl)tetrahydrofuran (HMDB0036178)

MOL for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

3D MOL for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

3D SDF for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

3D-SDF for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

PDB for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

3D PDB for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

SMILES for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

INCHI for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

Structure for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

3D Structure for HMDB0036178 (2-(3-Phenylpropyl)tetrahydrofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra