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Showing metabocard for trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol (HMDB0032542)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:22 UTC
Update Date2023-02-21 17:22:19 UTC
HMDB IDHMDB0032542
Secondary Accession Numbers
  • HMDB32542
Metabolite Identification
Common Nametrans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
Descriptiontrans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol.
Structure
Data?1677000139
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)


  Mrv0541 05061306332D          

 13 12  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

HMDB0032542
     RDKit          3D
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2519    0.1049   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.4505    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.5261    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.6934    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.6325   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.4040   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3536   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.5279    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.1789   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.1168   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.4593    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.9275    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.3152   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.8370   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.9343   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -0.1865   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.4878    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.0538    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.1079    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.9590    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.6595   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.3769   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.4868   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.4077   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.4170    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.0243    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.2075    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.0872   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7614   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -1.4480    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -2.2915   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7394    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    1.4762    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    0.4840    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.4081   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)


  Mrv0541 05061306332D          

 13 12  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+

> <INCHI_KEY>
BPIALUCKEZWHIF-PKNBQFBNSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.17708931517388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.199534989

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.004199520874646

> <JCHEM_PKA_STRONGEST_BASIC>
-1.484763129569429

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.2391

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

HMDB0032542
     RDKit          3D
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2519    0.1049   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.4505    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.5261    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.6934    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.6325   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -0.4040   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3536   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.5279    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -0.1789   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -0.1168   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.4593    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.9275    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.3152   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.8370   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    0.9343   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -0.1865   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -0.4878    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.0538    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.1079    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.9590    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.6595   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.3769   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.4868   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.4077   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.4170    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.0243    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.2075    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.0872   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7614   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -1.4480    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -2.2915   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7394    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    1.4762    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    0.4840    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.4081   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-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      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.644   0.564   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9   11   12                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    8    9                                                  
CONECT   12    4    5    9   13                                             
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

COMPND    HMDB0032542
HETATM    1  C1  UNL     1      -4.252   0.105  -0.933  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.423   0.450   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.030   0.526   1.596  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.113   0.693   0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.455   0.632  -1.226  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.414  -0.404  -1.398  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.766  -0.354  -0.518  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.631  -0.528   0.923  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.999  -0.179  -1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.229  -0.117  -0.252  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.664  -1.459   0.284  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.178   0.928   0.846  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.268   0.315  -1.114  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.803  -0.837  -1.363  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.250   0.934  -1.662  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.270  -0.186  -0.612  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.298  -0.488   1.989  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.020   1.054   1.493  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.415   1.108   2.313  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.549   0.959   0.964  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.105   1.659  -1.517  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.278   0.377  -1.967  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.081  -0.487  -2.484  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.922  -1.408  -1.240  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.652   0.417   1.501  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.335  -1.024   1.153  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.396  -1.208   1.366  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.018  -0.087  -2.135  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.686  -1.761  -0.081  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.780  -1.448   1.406  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.998  -2.292  -0.049  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.444   1.739   0.616  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.162   1.476   0.938  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.023   0.484   1.852  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.118   0.408  -0.608  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9    9
CONECT    8   25   26   27
CONECT    9   10   28
CONECT   10   11   12   13
CONECT   11   29   30   31
CONECT   12   32   33   34
CONECT   13   35
END
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SMILES for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

CC(C)=CCC\C(C)=C\C(C)(C)O
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INCHI for HMDB0032542 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name(3E)-2,4,8-trimethylnona-3,7-dien-2-ol
Traditional Name(3E)-2,4,8-trimethylnona-3,7-dien-2-ol
CAS Registry Number479547-57-4
SMILES
CC(C)=CCC\C(C)=C\C(C)(C)O
InChI Identifier
InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+
InChI KeyBPIALUCKEZWHIF-PKNBQFBNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 to 72.00 °C. @ 1.50 mm HgThe Good Scents Company Information System
Water Solubility34.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.976 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.79ALOGPS
logP3.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)18ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.24 m³·mol⁻¹ChemAxon
Polarizability23.18 ųChemAxon
Number of Rings0ChemAxon
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]+147.21331661259
DarkChem[M-H]-143.24431661259
DeepCCS[M+H]+150.64530932474
DeepCCS[M-H]-148.25930932474
DeepCCS[M-2H]-183.54930932474
DeepCCS[M+Na]+158.69530932474
AllCCS[M+H]+144.632859911
AllCCS[M+H-H2O]+140.832859911
AllCCS[M+NH4]+148.232859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-149.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-olCC(C)=CCC\C(C)=C\C(C)(C)O1601.9Standard polar33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-olCC(C)=CCC\C(C)=C\C(C)(C)O1250.8Standard non polar33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-olCC(C)=CCC\C(C)=C\C(C)(C)O1290.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol,1TMS,isomer #1CC(C)=CCC/C(C)=C/C(C)(C)O[Si](C)(C)C1382.6Semi standard non polar33892256
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/C(C)(C)O[Si](C)(C)C(C)(C)C1617.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-9500000000-b268b4d3cdefe088c8fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00ri-9520000000-6cd96800f5531667ed202017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-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 - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Positive-QTOFsplash10-014i-0900000000-e423542e36b47f3406102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Positive-QTOFsplash10-066r-2900000000-476790a45944ad827c512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Positive-QTOFsplash10-0aor-9500000000-87ada7b02da45a25bcf32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Negative-QTOFsplash10-001i-0900000000-adeab00e626c04ad8e902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Negative-QTOFsplash10-01x0-0900000000-bfc3096d199ffa4beb452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Negative-QTOFsplash10-05tb-4900000000-a9a226d471052f3e26272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Positive-QTOFsplash10-067i-9500000000-2348fb39efeef7a9ba9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Positive-QTOFsplash10-05o0-9100000000-fe6e190de2f0e07a86f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Positive-QTOFsplash10-067l-9000000000-6c423c3d5bf2cb941dcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 10V, Negative-QTOFsplash10-001i-0900000000-2d87f53c30e614a486542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 20V, Negative-QTOFsplash10-001i-0900000000-062d6992c604b2ee15a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol 40V, Negative-QTOFsplash10-0api-9700000000-c7709a5c73504e468c2f2021-09-23Wishart LabView Spectrum

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+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 IDFDB010418
KNApSAcK IDNot Available
Chemspider ID10725082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21972054
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.