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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:15:29 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036199

Secondary Accession Numbers

HMDB36199

Metabolite Identification

Common Name

2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

Description

2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 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-(4-methyl-1,3-dioxolan-2-yl)phenol is a sweet, chocolate, and creamy tasting compound. Based on a literature review very few articles have been published on 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol.

Structure

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

HMDB0036199
     RDKit          3D
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.1722    2.2000    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8539    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.0498   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.3176   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.5834   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -0.0868   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.6970    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    0.2857    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.4190    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.5905   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.1097   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.8754   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.2454   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3490   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.8050   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    2.7821    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.2243    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    2.6329   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    1.3601    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.4535   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.1660    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.4742    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -1.1105    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    1.5344   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.8315   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    0.2705   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -2.5734   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -3.2755   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -1.2430   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061308562D          

 15 16  0  0  0  0            999 V2000
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036199

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3

> <INCHI_KEY>
RFGCVZIIIHRESZ-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.94213528548318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.9117386083333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877623379356892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.011125316411246

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
54.300100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036199
     RDKit          3D
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.1722    2.2000    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8539    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.0498   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.3176   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.5834   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -0.0868   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.6970    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    0.2857    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.4190    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.5905   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.1097   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.8754   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.2454   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3490   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.8050   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    2.7821    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.2243    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    2.6329   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    1.3601    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.4535   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.1660    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.4742    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -1.1105    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    1.5344   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.8315   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    0.2705   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -2.5734   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -3.2755   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -1.2430   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  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      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.264  -3.561   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.675   0.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.580  -0.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.954  -1.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.859  -3.078   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.796  -3.400   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.698   1.905   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   10                                                       
CONECT    6    7   14                                                       
CONECT    7    1    6   15                                                  
CONECT    8    3    5   11                                                  
CONECT    9    4   10   12                                                  
CONECT   10    5    9   13                                                  
CONECT   11    8   14   15                                                  
CONECT   12    9                                                            
CONECT   13    2   10                                                       
CONECT   14    6   11                                                       
CONECT   15    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036199
HETATM    1  C1  UNL     1       3.172   2.200   0.446  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.523   0.854   0.151  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.496  -0.050  -0.092  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.160   0.318  -0.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.144  -0.583  -0.297  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.248  -0.087  -0.233  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.381   0.697   0.886  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.527   0.286   1.565  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.267  -0.419   0.448  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.739   0.590  -0.541  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.186  -1.110  -0.148  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.488  -1.875  -0.580  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.824  -2.245  -0.617  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.836  -1.349  -0.376  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.133  -1.805  -0.435  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.115   2.782   0.558  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.635   2.224   1.420  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.578   2.633  -0.362  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.964   1.360   0.176  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.443   0.453  -1.183  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.075   1.166   1.947  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.314  -0.474   2.344  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.039  -1.110   0.813  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.172   1.534  -0.405  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.816   0.832  -0.470  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.536   0.270  -1.592  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.317  -2.573  -0.768  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.033  -3.276  -0.845  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.958  -1.243  -0.277  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   12   12
CONECT    6    7   11   20
CONECT    7    8
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   29
END

HMDB0036199
     RDKit          3D
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.1722    2.2000    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8539    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.0498   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.3176   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.5834   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -0.0868   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.6970    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    0.2857    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.4190    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    0.5905   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.1097   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.8754   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.2454   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3490   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.8050   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    2.7821    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.2243    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    2.6329   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642    1.3601    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.4535   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.1660    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.4742    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -1.1105    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    1.5344   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.8315   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    0.2705   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -2.5734   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -3.2755   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -1.2430   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-phenol	HMDB
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 9ci	HMDB
Vanillin propylene glycol acetal	HMDB
Vanillin propylene glycol acetate	HMDB
Vanillin propyleneglycol acetal	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

Traditional Name

2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

CAS Registry Number

68527-74-2

SMILES

COC1=C(O)C=CC(=C1)C1OCC(C)O1

InChI Identifier

InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3

InChI Key

RFGCVZIIIHRESZ-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Meta-dioxolane
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0036199)
Cytoplasm (HMDB: HMDB0036199)

Source

Exogenous

Food

Food (HMDB: HMDB0036199)

Not Available

Nutrient (HMDB: HMDB0036199)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0036199)

Manufacturing industry

Laboratory chemical

Laboratory chemical (HMDB: HMDB0036199)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	154.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	4549 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.270 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.31 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.91	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.3 m³·mol⁻¹	ChemAxon
Polarizability	21.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.844	31661259
DarkChem	[M-H]-	148.277	31661259
DeepCCS	[M+H]+	151.262	30932474
DeepCCS	[M-H]-	148.904	30932474
DeepCCS	[M-2H]-	182.957	30932474
DeepCCS	[M+Na]+	157.845	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	148.8	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol	COC1=C(O)C=CC(=C1)C1OCC(C)O1	2783.1	Standard polar	33892256
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol	COC1=C(O)C=CC(=C1)C1OCC(C)O1	1641.2	Standard non polar	33892256
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol	COC1=C(O)C=CC(=C1)C1OCC(C)O1	1685.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol,1TMS,isomer #1	COC1=CC(C2OCC(C)O2)=CC=C1O[Si](C)(C)C	1789.5	Semi standard non polar	33892256
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol,1TBDMS,isomer #1	COC1=CC(C2OCC(C)O2)=CC=C1O[Si](C)(C)C(C)(C)C	2042.1	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-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014m-4900000000-c50d10ac1c269bc50c56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-6190000000-799728d9c8dd3808200b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 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-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Positive-QTOF	splash10-03di-0190000000-f95bdf3c0de711757c0b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Positive-QTOF	splash10-03di-4690000000-40832bd9ae22e7365e18	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Positive-QTOF	splash10-0abi-5900000000-49674525f1c85a0258bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Negative-QTOF	splash10-0a4i-0090000000-ac1e4d7d008e0d5326e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Negative-QTOF	splash10-0a4i-6960000000-90ade2bf962be88dd1fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Negative-QTOF	splash10-0wbj-1900000000-efa59fafff4486e805aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Positive-QTOF	splash10-03dr-0970000000-34b83920b35d4c96cda5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Positive-QTOF	splash10-0hti-2910000000-c5188e5cf79eaae8c475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Positive-QTOF	splash10-0a70-3900000000-acc3248e2c5d5d43d9dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Negative-QTOF	splash10-0a4i-0290000000-bd3d9b2d831a9dd18bed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Negative-QTOF	splash10-0v4i-0900000000-836a5dfeca884f547ee3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Negative-QTOF	splash10-0a4i-7950000000-7798d2fd70ecd0290454	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015056

KNApSAcK ID

Not Available

Chemspider ID

98406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

109455

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005631

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-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol (HMDB0036199)

MOL for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D MOL for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D SDF for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D-SDF for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

PDB for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D PDB for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

SMILES for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

INCHI for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

Structure for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

3D Structure for HMDB0036199 (2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra