Hmdb loader

Showing metabocard for 3,7-Dimethyl-3-octanol (HMDB0035246)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:11:51 UTC
Update Date2023-02-21 17:24:44 UTC
HMDB IDHMDB0035246
Secondary Accession Numbers
  • HMDB35246
Metabolite Identification
Common Name3,7-Dimethyl-3-octanol
Description3,7-Dimethyl-3-octanol, also known as fema 3060 or tetrahydrolinalool, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H). (±)-3,7-Dimethyl-3-octanol is a flavouring ingredient belonging to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. 3,7-Dimethyl-3-octanol is a potentially toxic compound. No indication of carcinogenicity to humans (not listed by IARC).
Structure
Data?1677000284
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035246 (3,7-Dimethyl-3-octanol)


  Mrv1652305261923582D          

 11 10  0  0  0  0            999 V2000
    2.1160   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035246 (3,7-Dimethyl-3-octanol)

HMDB0035246
     RDKit          3D
3,7-Dimethyl-3-octanol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6748    1.2139   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -0.1548    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.5674   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.9701    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.5879   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.3141    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.2306    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.5718    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.1030    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.7010    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.0408   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.0176    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.3830   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.2782   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2281    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.8789   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.4643    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -2.5256   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.9361    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3646   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    1.3731    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.1480    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.1211   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.2994    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.6608    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.5954    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1680    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.2830    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6742    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    1.7663    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.1852   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.9639   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.8475   -1.6652 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

3D SDF for HMDB0035246 (3,7-Dimethyl-3-octanol)


  Mrv1652305261923582D          

 11 10  0  0  0  0            999 V2000
    2.1160   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035246

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(O)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

> <INCHI_KEY>
DLHQZZUEERVIGQ-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.713756941154088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloctan-3-ol

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.201152460333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.094182891020683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0080044034675524

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4665

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-octanol, 3,7-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035246 (3,7-Dimethyl-3-octanol)

HMDB0035246
     RDKit          3D
3,7-Dimethyl-3-octanol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6748    1.2139   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -0.1548    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.5674   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.9701    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.5879   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.3141    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.2306    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.5718    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.1030    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.7010    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.0408   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.0176    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.3830   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.2782   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2281    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.8789   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.4643    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -2.5256   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.9361    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3646   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    1.3731    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.1480    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.1211   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.2994    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.6608    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.5954    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1680    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.2830    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6742    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    1.7663    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.1852   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.9639   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.8475   -1.6652 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

PDB for HMDB0035246 (3,7-Dimethyl-3-octanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       3.950  -4.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.616  -4.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.282  -4.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.616  -2.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.282  -1.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.282  -0.166   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.616   0.604   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.941   1.982   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.242   2.011   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.023  -0.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.070  -1.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0035246 (3,7-Dimethyl-3-octanol)

COMPND    HMDB0035246
HETATM    1  C1  UNL     1      -3.675   1.214  -0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.353  -0.155   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.930  -0.567  -0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.752  -1.970   0.434  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.644  -0.588  -1.504  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.920   0.314   0.534  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.448  -0.231   0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.565   0.572   0.797  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.868  -0.103   0.347  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.990   0.701   0.966  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.012  -0.041  -1.153  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.374   2.018   0.302  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.286   1.383  -1.416  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.794   1.278  -0.485  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.575  -0.228   1.185  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.004  -0.879  -0.414  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.737  -2.464   0.546  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.085  -2.526  -0.266  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.214  -1.936   1.413  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.475   0.365  -1.778  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.014   1.373   0.302  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.031   0.148   1.644  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.550  -0.121  -0.930  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.509  -1.299   0.400  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.520   0.661   1.879  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.579   1.595   0.369  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.896  -1.168   0.649  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.172   0.283   1.975  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.900   0.674   0.340  1.00  0.00           H  
HETATM   30  H19 UNL     1       3.704   1.766   1.086  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.062  -0.185  -1.442  1.00  0.00           H  
HETATM   32  H21 UNL     1       2.660   0.964  -1.483  1.00  0.00           H  
HETATM   33  H22 UNL     1       2.429  -0.848  -1.665  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5    6
CONECT    4   17   18   19
CONECT    5   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28   29   30
CONECT   11   31   32   33
END
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SMILES for HMDB0035246 (3,7-Dimethyl-3-octanol)

CCC(C)(O)CCCC(C)C
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INCHI for HMDB0035246 (3,7-Dimethyl-3-octanol)

InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
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Synonyms
ValueSource
2,6-Dimethyl-6-octanolHMDB, MeSH
FEMA 3060HMDB
TetrahydrolinaloolHMDB
3,7-Dimethyloctan-3-olMeSH, HMDB
Chemical FormulaC10H22O
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
IUPAC Name3,7-dimethyloctan-3-ol
Traditional Name3-octanol, 3,7-dimethyl-
CAS Registry Number78-69-3
SMILES
CCC(C)(O)CCCC(C)C
InChI Identifier
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
InChI KeyDLHQZZUEERVIGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point194.53 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility188.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.540The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP3.85ALOGPS
logP3.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.47 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.56531661259
DarkChem[M-H]-135.07931661259
DeepCCS[M+H]+144.26730932474
DeepCCS[M-H]-141.07330932474
DeepCCS[M-2H]-177.83730932474
DeepCCS[M+Na]+153.37530932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.832859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-146.432859911
AllCCS[M+HCOO]-149.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 5.32 minutes32390414
Predicted by Siyang on May 30, 202217.962 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.59 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2326.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid621.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid222.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid372.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid374.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid893.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid811.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1449.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid486.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1696.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid559.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate548.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA626.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C1460.9Standard polar33892256
3,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C1080.4Standard non polar33892256
3,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C1106.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyl-3-octanol,1TMS,isomer #1CCC(C)(CCCC(C)C)O[Si](C)(C)C1229.6Semi standard non polar33892256
3,7-Dimethyl-3-octanol,1TBDMS,isomer #1CCC(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C1454.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3,7-Dimethyl-3-octanol EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,7-Dimethyl-3-octanol EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-6a23907071795331c54c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (1 TMS) - 70eV, Positivesplash10-006w-9720000000-0453ef4b77218aff85922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-40ef2c56b1b19aade4ca2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Positive-QTOFsplash10-052f-1900000000-80d82154771884466fab2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Positive-QTOFsplash10-0a4u-9600000000-06ff12322eecee8dde602016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Positive-QTOFsplash10-0ab9-9100000000-9075c69bec67465612862016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Negative-QTOFsplash10-0a4i-0900000000-948d3fee41ebcb93c1882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Negative-QTOFsplash10-0a4i-1900000000-25609d7e5ae4e03088432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Negative-QTOFsplash10-0ab9-9500000000-e126970414dd803fdb612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Positive-QTOFsplash10-0083-9300000000-2778a194f0063b70a3a72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Positive-QTOFsplash10-05tu-9000000000-124230c55d34cc9e1a402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Positive-QTOFsplash10-052f-9000000000-759baa3fc023a933122c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Negative-QTOFsplash10-0a4i-0900000000-bd409bb26135f37b4c812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Negative-QTOFsplash10-0a4i-1900000000-0cedcc612173c06d87122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Negative-QTOFsplash10-0ab9-9600000000-262c5d062ab972313a982021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB014361
KNApSAcK IDC00053828
Chemspider ID6300
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6548
PDB IDNot Available
ChEBI ID84242
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007851
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.. .