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Showing metabocard for 2-Methoxy-4-propylphenol (HMDB0032135)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:03 UTC
Update Date2023-02-21 17:21:38 UTC
HMDB IDHMDB0032135
Secondary Accession Numbers
  • HMDB32135
Metabolite Identification
Common Name2-Methoxy-4-propylphenol
Description2-Methoxy-4-propylphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-Methoxy-4-propylphenol is a sweet, allspice, and anise tasting compound. Based on a literature review very few articles have been published on 2-Methoxy-4-propylphenol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032135 (2-Methoxy-4-propylphenol)

  Mrv0541 09061400452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -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
    1.4289   -1.6500    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
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032135 (2-Methoxy-4-propylphenol)

HMDB0032135
     RDKit          3D
2-Methoxy-4-propylphenol
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4887   -0.2573    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6186    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    0.6606    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    0.3194   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.0232   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.3359   -2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.3062   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.6187   -2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.0378   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.0864    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.4314    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.3556    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -0.7192    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.5976    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.8286    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -1.3491    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.0962    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.1447   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    1.3603    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.0461   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -0.6081   -3.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.8807   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    0.6367    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    1.3791    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.4058    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.6220    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0032135 (2-Methoxy-4-propylphenol)

  Mrv0541 09061400452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -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
    1.4289   -1.6500    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
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032135

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

> <INCHI_KEY>
PXIKRTCSSLJURC-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.779049786264128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-propylphenol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9145679479999997

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.288998070821588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891052329275539

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.74530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, 2-methoxy-4-propyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032135 (2-Methoxy-4-propylphenol)

HMDB0032135
     RDKit          3D
2-Methoxy-4-propylphenol
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4887   -0.2573    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6186    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    0.6606    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    0.3194   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.0232   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.3359   -2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.3062   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.6187   -2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.0378   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.0864    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.4314    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.3556    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -0.7192    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.5976    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.8286    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -1.3491    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.0962    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.1447   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    1.3603    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.0461   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -0.6081   -3.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.8807   -3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    0.6367    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    1.3791    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.4058    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.6220    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0032135 (2-Methoxy-4-propylphenol)

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    4    5    7                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    9                                                            
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032135 (2-Methoxy-4-propylphenol)

COMPND    HMDB0032135
HETATM    1  C1  UNL     1       3.489  -0.257   1.631  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.243  -0.619   0.877  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.668   0.661   0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.428   0.319  -0.502  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.530  -0.023  -1.834  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.653  -0.336  -2.506  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.872  -0.306  -1.873  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.031  -0.619  -2.554  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.944   0.038  -0.548  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.150   0.086   0.150  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.257   0.431   1.494  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.781   0.356   0.151  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.403  -0.719   1.195  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.406  -0.598   2.700  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.646   0.829   1.664  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.507  -1.349   0.089  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.473  -1.096   1.513  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.415   1.145  -0.373  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.384   1.360   1.065  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.488  -0.046  -2.330  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.602  -0.608  -3.552  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.083  -0.881  -3.518  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.293   0.637   1.790  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.689   1.379   1.727  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.849  -0.406   2.097  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.873   0.622   1.194  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5   12
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   23   24   25
CONECT   12   26
END
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SMILES for HMDB0032135 (2-Methoxy-4-propylphenol)

CCCC1=CC(OC)=C(O)C=C1
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INCHI for HMDB0032135 (2-Methoxy-4-propylphenol)

InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name2-methoxy-4-propylphenol
Traditional Namephenol, 2-methoxy-4-propyl-
CAS Registry Number2785-87-7
SMILES
CCCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
InChI KeyPXIKRTCSSLJURC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point125.00 to 126.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility228 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.390The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008859
KNApSAcK IDNot Available
Chemspider ID16763
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17739
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .