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Showing metabocard for 2-Hexyl-1,3-dioxan-5-ol (HMDB0039668)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:11:50 UTC
Update Date2022-03-07 02:56:18 UTC
HMDB IDHMDB0039668
Secondary Accession Numbers
  • HMDB39668
Metabolite Identification
Common Name2-Hexyl-1,3-dioxan-5-ol
Description2-Hexyl-1,3-dioxan-5-ol belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 2-Hexyl-1,3-dioxan-5-ol.
Structure
Data?1563863417
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)


  Mrv0541 05061311182D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

HMDB0039668
     RDKit          3D
2-Hexyl-1,3-dioxan-5-ol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8381    0.8923   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    0.1445    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -0.2955    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.8532   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.3657   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.3829    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.8829   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5414    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.1656    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1105    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.1265    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.1091   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1836   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.4703   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7411    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    1.9852    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.7674    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.8197    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.8383    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0107   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.4951    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4651   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.2247   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.2885   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.3205    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    0.2247    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5923   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -2.0723    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8201    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -0.3059    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.8725    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.6360   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.1239   -1.6824 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  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
 10 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

3D SDF for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)


  Mrv0541 05061311182D          

 13 13  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039668

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3

> <INCHI_KEY>
ZIWLHBBLQRQFSA-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.184152070331727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.0304956553333335

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668776692561963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3810770746733976

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
50.57410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

HMDB0039668
     RDKit          3D
2-Hexyl-1,3-dioxan-5-ol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8381    0.8923   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    0.1445    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -0.2955    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.8532   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.3657   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.3829    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.8829   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5414    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.1656    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1105    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.1265    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.1091   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1836   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.4703   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7411    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    1.9852    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.7674    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.8197    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.8383    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0107   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.4951    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4651   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.2247   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.2885   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.3205    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    0.2247    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5923   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -2.0723    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8201    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -0.3059    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.8725    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.6360   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.1239   -1.6824 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  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
 10 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
M  END
Download

PDB for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    9   12                                                       
CONECT    8    9   13                                                       
CONECT    9    7    8   11                                                  
CONECT   10    6   12   13                                                  
CONECT   11    9                                                            
CONECT   12    7   10                                                       
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

COMPND    HMDB0039668
HETATM    1  C1  UNL     1      -4.838   0.892  -0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.973   0.145   0.973  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.661  -0.296   0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.854   0.853  -0.154  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.582   0.366  -0.773  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.232  -0.383   0.231  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.552  -0.883  -0.384  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.233  -1.541   0.557  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.462  -1.166   0.927  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.138  -0.111   0.132  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.857   1.127   0.714  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.509  -0.109  -1.248  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.152   0.184  -0.997  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.775   0.470  -1.036  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.903   0.741   0.311  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.651   1.985   0.001  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.524  -0.767   1.263  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.756   0.820   1.809  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.122  -0.838   1.158  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.810  -1.011  -0.473  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.585   1.495   0.728  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.468   1.465  -0.852  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.750  -0.225  -1.699  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.001   1.289  -1.067  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.269  -1.320   0.579  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.428   0.225   1.121  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.229  -1.592  -1.189  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.132  -2.072   0.953  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.437  -0.820   1.997  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.230  -0.306   0.084  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.334   1.872   0.277  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.969   0.636  -1.923  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.627  -1.124  -1.682  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   13   27
CONECT    8    9
CONECT    9   10   28   29
CONECT   10   11   12   30
CONECT   11   31
CONECT   12   13   32   33
END
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SMILES for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

CCCCCCC1OCC(O)CO1
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INCHI for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hexyl-cis-1,3-dioxan-5-olHMDB
2-Hexyl-m-dioxan-5-olHMDB
2-Hexyl-trans-1,3-dioxan-5-olHMDB
cis2-Hexyl-1,3-dioxan-5-olHMDB
Heptanal 1,3-glyceryl acetalHMDB
trans-2-Hexyl-1,3-dioxan-5-olHMDB
Chemical FormulaC10H20O3
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
IUPAC Name2-hexyl-1,3-dioxan-5-ol
Traditional Name2-hexyl-1,3-dioxan-5-ol
CAS Registry NumberNot Available
SMILES
CCCCCCC1OCC(O)CO1
InChI Identifier
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3
InChI KeyZIWLHBBLQRQFSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,3-dioxanes
Direct Parent1,3-dioxanes
Alternative Parents
Substituents
  • Meta-dioxane
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.19 g/LALOGPS
logP1.48ALOGPS
logP2.03ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.57 m³·mol⁻¹ChemAxon
Polarizability22.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.13631661259
DarkChem[M-H]-142.87931661259
DeepCCS[M+H]+151.60930932474
DeepCCS[M-H]-148.10630932474
DeepCCS[M-2H]-185.76530932474
DeepCCS[M+Na]+160.95930932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+148.332859911
AllCCS[M+Na]+149.332859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-148.932859911
AllCCS[M+HCOO]-150.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexyl-1,3-dioxan-5-olCCCCCCC1OCC(O)CO11938.8Standard polar33892256
2-Hexyl-1,3-dioxan-5-olCCCCCCC1OCC(O)CO11351.8Standard non polar33892256
2-Hexyl-1,3-dioxan-5-olCCCCCCC1OCC(O)CO11409.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hexyl-1,3-dioxan-5-ol,1TMS,isomer #1CCCCCCC1OCC(O[Si](C)(C)C)CO11557.8Semi standard non polar33892256
2-Hexyl-1,3-dioxan-5-ol,1TBDMS,isomer #1CCCCCCC1OCC(O[Si](C)(C)C(C)(C)C)CO11794.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-99744185784445c748c92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00wi-9420000000-dbab79d9d71710e67b8e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Positive-QTOFsplash10-000i-3900000000-9829360e9ff0469c2b7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Positive-QTOFsplash10-05g0-9600000000-1ebf6e02a9762238dfb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Positive-QTOFsplash10-0006-9000000000-203a1e429a7f004a3ef52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Negative-QTOFsplash10-000i-1900000000-b6f88a417747ab0df0682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Negative-QTOFsplash10-0079-7900000000-382f4928f5a0be34e3242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Negative-QTOFsplash10-0006-9100000000-f382116a722a55576d502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Positive-QTOFsplash10-000i-5900000000-5f3a147b6e09d6c85b3b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Positive-QTOFsplash10-0a4l-9100000000-c17b4f6e6729b598eda72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Positive-QTOFsplash10-052g-9000000000-68b34de55b3fafb8ef9a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Negative-QTOFsplash10-000i-0900000000-521c571c9b9eb02468e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Negative-QTOFsplash10-000i-2900000000-f41725c75bbd5d5ada982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Negative-QTOFsplash10-0ab9-9400000000-e8c5e771fed72cc3e8e92021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019297
KNApSAcK IDNot Available
Chemspider ID66956
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74361
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .