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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:07 UTC

Update Date

2023-02-21 17:21:18 UTC

HMDB ID

HMDB0031739

Secondary Accession Numbers

HMDB31739

Metabolite Identification

Common Name

7-Hydroxy-3,7-dimethyloctanal

Description

7-Hydroxy-3,7-dimethyloctanal, also known as 3,7-dimethyl-7-hydroxyoctan-1-al or 7-hydroxycitronellal, 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. 7-Hydroxy-3,7-dimethyloctanal is a sweet, floral, and green tasting compound. Based on a literature review a significant number of articles have been published on 7-Hydroxy-3,7-dimethyloctanal.

Structure

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

HMDB0031739
     RDKit          3D
7-Hydroxy-3,7-dimethyloctanal
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.1893   -1.4776    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.0108    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.8323   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.4438   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.7180   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.4924    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    0.2304   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.7252   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.1555    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.7851    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.3247    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4542    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.8985    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.7514   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -1.8674    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.1751    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.9023   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.6956   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1844   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.0881    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5555    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    0.5862   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8912   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.3927   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.8336   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.9363    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.1704   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.8026   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.7062    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -1.4411   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.8764    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.3237    2.1533 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  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

HMDB0031739
     RDKit          3D
7-Hydroxy-3,7-dimethyloctanal
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.1893   -1.4776    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.0108    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.8323   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.4438   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.7180   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.4924    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    0.2304   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.7252   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.1555    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.7851    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.3247    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4542    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.8985    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.7514   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -1.8674    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.1751    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.9023   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.6956   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1844   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.0881    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5555    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    0.5862   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8912   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.3927   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.8336   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.9363    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.1704   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.8026   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.7062    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -1.4411   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.8764    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.3237    2.1533 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  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.003  -0.230   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.617  -0.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.385  -0.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.385   1.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.617   2.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001   2.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.385   1.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.385  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.847  -2.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.771  -0.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.003  -1.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.541   0.384   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   10                                                            
CONECT   10    8    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0031739
HETATM    1  C1  UNL     1      -2.189  -1.478   0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.114   0.011   0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.000   0.832  -0.579  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.411   0.444  -0.354  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.724  -0.718  -0.467  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.680   0.492   0.353  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.106   0.230  -0.865  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.522   0.725  -0.820  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.380   0.155   0.253  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.767   0.785   0.099  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.543  -1.325   0.050  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.963   0.454   1.543  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.285  -1.899   0.606  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.185  -1.751  -0.995  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.055  -1.867   0.652  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.501   0.175   1.351  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.826   1.902  -0.304  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.830   0.696  -1.666  1.00  0.00           H  
HETATM   19  H7  UNL     1      -5.141   1.184  -0.095  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.238  -0.088   1.200  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.705   1.555   0.622  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.337   0.586  -1.814  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.200  -0.891  -1.033  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.973   0.393  -1.803  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.585   1.834  -0.847  1.00  0.00           H  
HETATM   26  H14 UNL     1       4.243   0.936   1.089  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.404   0.170  -0.566  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.694   1.803  -0.359  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.326  -1.706   0.750  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.902  -1.441  -1.006  1.00  0.00           H  
HETATM   31  H19 UNL     1       1.598  -1.876   0.143  1.00  0.00           H  
HETATM   32  H20 UNL     1       2.017  -0.324   2.153  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    6   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   11   12
CONECT   10   26   27   28
CONECT   11   29   30   31
CONECT   12   32
END

HMDB0031739
     RDKit          3D
7-Hydroxy-3,7-dimethyloctanal
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.1893   -1.4776    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.0108    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.8323   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.4438   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.7180   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.4924    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    0.2304   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.7252   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.1555    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.7851    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.3247    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4542    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.8985    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.7514   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -1.8674    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.1751    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.9023   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.6956   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.1844   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.0881    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5555    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    0.5862   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8912   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.3927   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.8336   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.9363    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    0.1704   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.8026   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.7062    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -1.4411   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.8764    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -0.3237    2.1533 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  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7-Dimethyl-7-hydroxyoctan-1-al	ChEBI
3,7-Dimethyl-7-hydroxyoctanal	ChEBI
7-Hydroxycitronellal	ChEBI
Citronellal hydrate	ChEBI
Hydroxy citronellal	ChEBI
Citronellal hydric acid	Generator
FEMA 2583	HMDB
Hydroxycitronellal	HMDB
Phixia	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

7-hydroxy-3,7-dimethyloctanal

Traditional Name

hydroxycitronellal

CAS Registry Number

107-75-5

SMILES

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

InChI Identifier

InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

InChI Key

WPFVBOQKRVRMJB-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Tertiary alcohol
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:53459 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	241.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	1.654 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.64	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.28 m³·mol⁻¹	ChemAxon
Polarizability	20.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.804	31661259
DarkChem	[M-H]-	138.458	31661259
DeepCCS	[M+H]+	140.517	30932474
DeepCCS	[M-H]-	136.84	30932474
DeepCCS	[M-2H]-	174.275	30932474
DeepCCS	[M+Na]+	149.669	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	144.8	32859911
AllCCS	[M+Na-2H]-	146.7	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3,7-dimethyloctanal	CC(CCCC(C)(C)O)CC=O	1870.5	Standard polar	33892256
7-Hydroxy-3,7-dimethyloctanal	CC(CCCC(C)(C)O)CC=O	1180.4	Standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal	CC(CCCC(C)(C)O)CC=O	1292.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-3,7-dimethyloctanal,1TMS,isomer #1	CC(CC=O)CCCC(C)(C)O[Si](C)(C)C	1407.8	Semi standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,1TMS,isomer #2	CC(C=CO[Si](C)(C)C)CCCC(C)(C)O	1465.9	Semi standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,2TMS,isomer #1	CC(C=CO[Si](C)(C)C)CCCC(C)(C)O[Si](C)(C)C	1549.8	Semi standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,2TMS,isomer #1	CC(C=CO[Si](C)(C)C)CCCC(C)(C)O[Si](C)(C)C	1553.5	Standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,1TBDMS,isomer #1	CC(CC=O)CCCC(C)(C)O[Si](C)(C)C(C)(C)C	1628.6	Semi standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,1TBDMS,isomer #2	CC(C=CO[Si](C)(C)C(C)(C)C)CCCC(C)(C)O	1681.7	Semi standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,2TBDMS,isomer #1	CC(C=CO[Si](C)(C)C(C)(C)C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C	1981.2	Semi standard non polar	33892256
7-Hydroxy-3,7-dimethyloctanal,2TBDMS,isomer #1	CC(C=CO[Si](C)(C)C(C)(C)C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C	1985.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b1976e02fea78c4c3f3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b1976e02fea78c4c3f3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-e8d34037dba31eb890cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal GC-MS (1 TMS) - 70eV, Positive	splash10-003r-8920000000-705220d7bfd778f77241	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 10V, Positive-QTOF	splash10-0a4i-1900000000-a6ddbc3216567db2fb0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 20V, Positive-QTOF	splash10-0a4r-5900000000-a81b7328738319b42fd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 40V, Positive-QTOF	splash10-07vi-9300000000-29080fc7f4073f3904b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 10V, Negative-QTOF	splash10-00di-0900000000-4536102b4e6df33c2bc3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 20V, Negative-QTOF	splash10-0fk9-1900000000-458b4eae6a15ed883f30	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 40V, Negative-QTOF	splash10-0006-9500000000-98a1badfce1dbefe074f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 10V, Negative-QTOF	splash10-00di-0900000000-32a821d6dcec9c6d8f8f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 20V, Negative-QTOF	splash10-00di-0900000000-a920440cdc87cce38c1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 40V, Negative-QTOF	splash10-052f-9100000000-73f22eecbac104d4b75f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 10V, Positive-QTOF	splash10-067i-9300000000-0cebe15ef563c046474c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 20V, Positive-QTOF	splash10-00ls-9000000000-8a8f7eead8e3d85e6d5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-3,7-dimethyloctanal 40V, Positive-QTOF	splash10-00l6-9000000000-740f10f833579cbfce51	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008408

KNApSAcK ID

Not Available

Chemspider ID

7600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxycitronellal

METLIN ID

Not Available

PubChem Compound

7888

PDB ID

Not Available

ChEBI ID

53459

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000972

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Hydroxy-3,7-dimethyloctanal (HMDB0031739)

MOL for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

3D MOL for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

3D SDF for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

3D-SDF for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

PDB for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

3D PDB for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

SMILES for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

INCHI for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

Structure for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

3D Structure for HMDB0031739 (7-Hydroxy-3,7-dimethyloctanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra