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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:21 UTC

Update Date

2023-02-21 17:22:19 UTC

HMDB ID

HMDB0032540

Secondary Accession Numbers

HMDB32540

Metabolite Identification

Common Name

2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde

Description

2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde is a beef, camphor, and cooling tasting compound. 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde has been detected, but not quantified in, cauliflowers (Brassica oleracea var. botrytis). This could make 2,6,6-trimethyl-1-cyclohexen-1-acetaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde.

Structure

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

HMDB0032540
     RDKit          3D
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5673    0.9334    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    0.8526    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.3313    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.5478    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.4516   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.0471   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.3588    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.6076   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.2359    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.7773   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.0745   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    2.1568    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.9840    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    0.4234    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.5495   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -2.1439    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.2660    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -3.5122   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.5083   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -1.5256   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -2.5430   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.6260    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -1.1495    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1496    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.7049   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.7208   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.8990   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    2.2038    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    2.5967    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.8756   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0032540
     RDKit          3D
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5673    0.9334    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    0.8526    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.3313    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.5478    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.4516   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.0471   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.3588    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.6076   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.2359    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.7773   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.0745   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    2.1568    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.9840    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    0.4234    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.5495   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -2.1439    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.2660    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -3.5122   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.5083   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -1.5256   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -2.5430   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.6260    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -1.1495    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1496    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.7049   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.7208   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.8990   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    2.2038    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    2.5967    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.8756   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    4   11                                                       
CONECT    8    6   12                                                       
CONECT    9    1    5   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11    2    3    7   10                                             
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0032540
HETATM    1  C1  UNL     1       2.567   0.933   0.433  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.074   0.853   0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.485  -0.331   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.306  -1.548   0.315  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.249  -2.452  -0.860  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.428  -2.047  -1.997  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.988  -0.359   0.010  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.486  -1.608  -0.679  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.716  -0.236   1.313  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.311   0.777  -0.951  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.070   2.075  -0.215  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.365   2.157   0.157  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.891   1.984   0.539  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.886   0.423   1.385  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.116   0.549  -0.464  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.076  -2.144   1.238  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.395  -1.266   0.419  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.036  -3.512  -0.732  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.210  -1.508  -1.751  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.616  -1.526  -0.664  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.232  -2.543  -0.200  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.389   0.626   1.937  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.490  -1.150   1.901  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.813  -0.150   1.141  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.306   0.705  -1.397  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.520   0.721  -1.742  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.300   2.899  -0.919  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.768   2.204   0.635  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.417   2.597   1.191  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.923   2.876  -0.485  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4    7
CONECT    4    5   16   17
CONECT    5    6    6   18
CONECT    7    8    9   10
CONECT    8   19   20   21
CONECT    9   22   23   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   29   30
END

HMDB0032540
     RDKit          3D
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5673    0.9334    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    0.8526    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.3313    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -1.5478    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.4516   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.0471   -1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.3588    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.6076   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.2359    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.7773   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.0745   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    2.1568    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.9840    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    0.4234    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.5495   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -2.1439    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.2660    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -3.5122   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.5083   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -1.5256   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -2.5430   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.6260    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -1.1495    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.1496    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.7049   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.7208   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.8990   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    2.2038    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    2.5967    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.8756   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde	HMDB
2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde	HMDB
beta-apo-8-Carotenal	HMDB
beta-Cyclohomocitral	HMDB
beta-Homocyclocitral	HMDB
Ghl.PD_Mitscher_leg0.59	HMDB

Chemical Formula

C₁₁H₁₈O

Average Molecular Weight

166.26

Monoisotopic Molecular Weight

166.135765198

IUPAC Name

2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde

Traditional Name

2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde

CAS Registry Number

472-66-2

SMILES

CC1=C(CC=O)C(C)(C)CCC1

InChI Identifier

InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3

InChI Key

VHTFHZGAMYUZEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032540)

Exogenous

Food

Food (HMDB: HMDB0032540)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Exogenous (HMDB: HMDB0032540)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032540)

Role

Biological role

Energy source (HMDB: HMDB0032540)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032540)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	58.00 to 59.00 °C. @ 760.40 mm Hg	The Good Scents Company Information System
Water Solubility	28.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.215 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	3.65	ALOGPS
logP	2.34	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	15.82	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.65 m³·mol⁻¹	ChemAxon
Polarizability	19.91 Å³	ChemAxon
Number of Rings	1	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]+	138.491	31661259
DarkChem	[M-H]-	135.49	31661259
DeepCCS	[M+H]+	139.094	30932474
DeepCCS	[M-H]-	136.314	30932474
DeepCCS	[M-2H]-	172.208	30932474
DeepCCS	[M+Na]+	147.565	30932474
AllCCS	[M+H]+	137.3	32859911
AllCCS	[M+H-H2O]+	133.1	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.4	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	143.1	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde	CC1=C(CC=O)C(C)(C)CCC1	1574.3	Standard polar	33892256
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde	CC1=C(CC=O)C(C)(C)CCC1	1208.4	Standard non polar	33892256
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde	CC1=C(CC=O)C(C)(C)CCC1	1261.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde,1TMS,isomer #1	CC1=C(C=CO[Si](C)(C)C)C(C)(C)CCC1	1472.5	Semi standard non polar	33892256
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde,1TMS,isomer #1	CC1=C(C=CO[Si](C)(C)C)C(C)(C)CCC1	1485.7	Standard non polar	33892256
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde,1TBDMS,isomer #1	CC1=C(C=CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	1708.9	Semi standard non polar	33892256
2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde,1TBDMS,isomer #1	CC1=C(C=CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	1737.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde EI-B (Non-derivatized)	splash10-0pw9-7900000000-2e91ff082564e0fb39dc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde EI-B (Non-derivatized)	splash10-0pw9-7900000000-2e91ff082564e0fb39dc	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-3900000000-1a57f1dca626dcca6c7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 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 - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 10V, Positive-QTOF	splash10-014i-1900000000-13130a9d2107a892f333	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 20V, Positive-QTOF	splash10-014i-7900000000-01a726056dc02a4576c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 40V, Positive-QTOF	splash10-014l-9100000000-37fa57136f86fd8c933d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 10V, Negative-QTOF	splash10-014i-0900000000-81a8a3d6f97edabbe357	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 20V, Negative-QTOF	splash10-014i-1900000000-ce243f44bec9a6d67c14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 40V, Negative-QTOF	splash10-0006-9800000000-e30136d177fa193a1a1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 10V, Negative-QTOF	splash10-00xr-0900000000-f3783199f970a6cc46da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 20V, Negative-QTOF	splash10-00di-0900000000-0b49761b8d50c6a2b167	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 40V, Negative-QTOF	splash10-05al-1900000000-e03b7d1a93523645e421	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 10V, Positive-QTOF	splash10-00y0-2900000000-193b82758bdabb79d11a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 20V, Positive-QTOF	splash10-05gr-7900000000-a9f4244bc7ad77d25b94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde 40V, Positive-QTOF	splash10-0ayi-9400000000-a5c068fa7af9f00f326f	2021-09-22	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+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB010415

KNApSAcK ID

Not Available

Chemspider ID

55072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61124

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde (HMDB0032540)

MOL for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

3D MOL for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

3D SDF for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

3D-SDF for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

PDB for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

3D PDB for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

SMILES for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

INCHI for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

Structure for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

3D Structure for HMDB0032540 (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra