Hmdb loader

Showing metabocard for 3,7-Dimethyloctanal (HMDB0032241)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:40 UTC
Update Date2023-02-21 17:21:46 UTC
HMDB IDHMDB0032241
Secondary Accession Numbers
  • HMDB32241
Metabolite Identification
Common Name3,7-Dimethyloctanal
Description3,7-Dimethyloctanal, also known as 6,7-dihydrocitronellal or tetrahydrocitral, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 3,7-Dimethyloctanal.
Structure
Data?1677000106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032241 (3,7-Dimethyloctanal)


  Mrv0541 05061306252D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    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
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032241 (3,7-Dimethyloctanal)

HMDB0032241
     RDKit          3D
3,7-Dimethyloctanal
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4046   -1.5784   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.1809    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.5793   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.5186    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.1904    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.5459    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.6866   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.4541   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6253   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.3512   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -1.9099    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.4919   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.9980   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.1847    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.2803    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.1089   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.9179   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.4665   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.5369    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.6147   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.1235    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2591    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.5913    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    0.0972    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3127   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    2.5268   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.3192   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.1328    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.2465   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3709   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.4007   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
Download

3D SDF for HMDB0032241 (3,7-Dimethyloctanal)


  Mrv0541 05061306252D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    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
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032241

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3

> <INCHI_KEY>
UCSIFMPORANABL-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.96476388150991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloctanal

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1154553980000004

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.140475604443246

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950310358837437

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.4474

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032241 (3,7-Dimethyloctanal)

HMDB0032241
     RDKit          3D
3,7-Dimethyloctanal
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4046   -1.5784   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.1809    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.5793   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.5186    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.1904    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.5459    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.6866   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.4541   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6253   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.3512   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -1.9099    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.4919   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.9980   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.1847    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.2803    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.1089   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.9179   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.4665   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.5369    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.6147   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.1235    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2591    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.5913    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    0.0972    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3127   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    2.5268   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.3192   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.1328    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.2465   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3709   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.4007   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
Download

PDB for HMDB0032241 (3,7-Dimethyloctanal)

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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.716   3.437   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    6    7                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0032241 (3,7-Dimethyloctanal)

COMPND    HMDB0032241
HETATM    1  C1  UNL     1       2.405  -1.578  -0.541  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.585  -0.181   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.647   0.579  -0.729  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.265   0.519   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.238  -0.190   0.878  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.080   0.546   0.872  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.688   0.687  -0.480  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.005   1.454  -0.282  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.063  -0.625  -1.115  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.054  -1.351  -0.277  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.669  -1.910   0.723  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.799  -1.492  -1.473  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.434  -1.998  -0.755  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.895  -2.185   0.227  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.902  -0.280   1.094  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.135  -0.109  -1.468  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.461   0.918  -0.043  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.235   1.467  -1.263  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.392   1.537   0.436  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.879   0.615  -1.013  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.621  -0.124   1.933  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.137  -1.259   0.657  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.836   1.591   1.221  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.807   0.097   1.556  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.080   1.313  -1.163  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.697   2.527  -0.135  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.695   1.319  -1.118  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.422   1.133   0.711  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.209  -1.246  -1.391  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.599  -0.371  -2.073  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.124  -1.401  -0.530  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
END
Download

SMILES for HMDB0032241 (3,7-Dimethyloctanal)

CC(C)CCCC(C)CC=O
Download

INCHI for HMDB0032241 (3,7-Dimethyloctanal)

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,7-Dimethyl-octanalHMDB
6,7-DihydrocitronellalHMDB
Dihydro citronellalHMDB
TetrahydrocitralHMDB
TetrahydrogeranialHMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name3,7-dimethyloctanal
Traditional Nameoctanal, 3,7-dimethyl-
CAS Registry Number5988-91-0
SMILES
CC(C)CCCC(C)CC=O
InChI Identifier
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3
InChI KeyUCSIFMPORANABL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Point197.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility13 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.659 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.01ALOGPS
logP3.12ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)16.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.45 m³·mol⁻¹ChemAxon
Polarizability19.96 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]+135.5531661259
DarkChem[M-H]-134.35731661259
DeepCCS[M+H]+142.90430932474
DeepCCS[M-H]-139.40830932474
DeepCCS[M-2H]-176.52130932474
DeepCCS[M+Na]+151.95230932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+136.032859911
AllCCS[M+NH4]+143.632859911
AllCCS[M+Na]+144.732859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-147.532859911

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. 6.78 minutes32390414
Predicted by Siyang on May 30, 202218.8368 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2274.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid681.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid254.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid435.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid850.9 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 Acid853.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)173.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1551.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid559.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1696.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid557.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate625.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA639.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,7-DimethyloctanalCC(C)CCCC(C)CC=O1391.1Standard polar33892256
3,7-DimethyloctanalCC(C)CCCC(C)CC=O1093.9Standard non polar33892256
3,7-DimethyloctanalCC(C)CCCC(C)CC=O1128.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyloctanal,1TMS,isomer #1CC(C)CCCC(C)C=CO[Si](C)(C)C1310.5Semi standard non polar33892256
3,7-Dimethyloctanal,1TMS,isomer #1CC(C)CCCC(C)C=CO[Si](C)(C)C1294.9Standard non polar33892256
3,7-Dimethyloctanal,1TBDMS,isomer #1CC(C)CCCC(C)C=CO[Si](C)(C)C(C)(C)C1507.3Semi standard non polar33892256
3,7-Dimethyloctanal,1TBDMS,isomer #1CC(C)CCCC(C)C=CO[Si](C)(C)C(C)(C)C1507.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyloctanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vx-9300000000-3f24044c9e1df81c26852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyloctanal 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 - 3,7-Dimethyloctanal 10V, Positive-QTOFsplash10-0a4i-1900000000-e3ac9d56e5cde54b03a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Positive-QTOFsplash10-0a4i-9600000000-a17fa6f8ce3a22c4a2862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Positive-QTOFsplash10-0a4l-9000000000-32d10dac34c0f9d5e4882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 10V, Negative-QTOFsplash10-0a4i-0900000000-6142ef6cba0804a7adb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Negative-QTOFsplash10-0a4i-2900000000-594cffae08230f16d5552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Negative-QTOFsplash10-0006-9300000000-0ea18d460f4c9ec005302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 10V, Negative-QTOFsplash10-0a4i-0900000000-c0748acad7968d9967f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Negative-QTOFsplash10-0c29-0900000000-46429c9a29a681fef2bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Negative-QTOFsplash10-00kf-9100000000-56bb8095a7f2576287192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 10V, Positive-QTOFsplash10-05ur-9100000000-3fc12eb96d87446019f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Positive-QTOFsplash10-052f-9000000000-b3e756e5843736d237ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Positive-QTOFsplash10-0006-9000000000-a91552fc9ce0e816db282021-09-24Wishart 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
  • 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 IDFDB009328
KNApSAcK IDNot Available
Chemspider ID99401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110747
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1050761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .