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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:07 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0030006

Secondary Accession Numbers

HMDB30006

Metabolite Identification

Common Name

2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene

Description

2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene.

Structure

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

HMDB0030006
     RDKit          3D
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.3350   -0.6048   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.1385   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.8800    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.2989    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.8328    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    0.7560    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    0.8943   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.3178   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -0.0482    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.2093    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.4725    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    0.8511    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.4156    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.3195   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.2438   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.2070   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.7798    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.9281    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -0.4094    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.8324    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.8909    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    1.9567   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.3474   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.5419   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.1305   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -0.2539    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3263    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    1.2894    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.9537   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.5048    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -2.0675    0.8251 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  2  0
  5  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
  6 13  1  0
 13  2  1  0
 12  6  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
  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
M  END

HMDB0030006
     RDKit          3D
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.3350   -0.6048   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.1385   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.8800    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.2989    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.8328    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    0.7560    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    0.8943   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.3178   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -0.0482    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.2093    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.4725    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    0.8511    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.4156    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.3195   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.2438   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.2070   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.7798    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.9281    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -0.4094    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.8324    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.8909    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    1.9567   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.3474   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.5419   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.1305   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -0.2539    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3263    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    1.2894    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.9537   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.5048    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -2.0675    0.8251 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  2  0
  5  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
  6 13  1  0
 13  2  1  0
 12  6  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
  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
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      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.271   0.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.060  -1.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.740   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.275   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.740   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.275  -0.476   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1    2    5   12                                             
CONECT   10    3    4    6   13                                             
CONECT   11    7    8   12   13                                             
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0030006
HETATM    1  C1  UNL     1      -2.335  -0.605  -1.568  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.039  -0.139  -0.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.892  -0.880   0.866  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.212   1.299   0.031  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.015   1.833   0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.020   0.756   0.037  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.664   0.894  -1.311  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.037   0.318  -1.003  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.939  -0.048   0.456  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.294   0.209   1.083  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.578  -1.472   0.700  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.996   0.851   0.983  1.00  0.00           O  
HETATM   13  O2  UNL     1      -0.729  -0.416   0.120  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.566  -1.319  -1.923  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.495   0.244  -2.263  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.283  -1.207  -1.500  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.955  -0.780   0.630  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.526  -1.928   0.864  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.625  -0.409   1.853  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.186   1.832   0.071  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.764   2.891   0.313  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.716   1.957  -1.618  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.150   0.347  -2.113  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.183  -0.542  -1.669  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.766   1.131  -1.168  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.091  -0.254   0.461  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.270  -0.326   2.077  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.425   1.289   1.200  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.022  -1.954  -0.127  1.00  0.00           H  
HETATM   30  H17 UNL     1       0.996  -1.505   1.666  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.516  -2.067   0.825  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   13
CONECT    3   17   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7   12   13
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
END

HMDB0030006
     RDKit          3D
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.3350   -0.6048   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.1385   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.8800    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    1.2989    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.8328    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    0.7560    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    0.8943   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.3178   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -0.0482    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.2093    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.4725    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    0.8511    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.4156    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.3195   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.2438   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.2070   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.7798    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.9281    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -0.4094    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.8324    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.8909    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    1.9567   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.3474   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.5419   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    1.1305   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -0.2539    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3263    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    1.2894    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.9537   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.5048    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -2.0675    0.8251 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  2  0
  5  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
  6 13  1  0
 13  2  1  0
 12  6  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
  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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-8-ene	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]non-3-ene

Traditional Name

2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]non-3-ene

CAS Registry Number

15031-05-7

SMILES

CC1(C)CCC2(O1)OC(C)(C)C=C2

InChI Identifier

InChI=1S/C11H18O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5,7H,6,8H2,1-4H3

InChI Key

AKLWIMZXBONTDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Tetrahydrofuran
Dihydrofuran
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030006)

Cellular substructure

Membrane (HMDB: HMDB0030006)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030006)

Source

Endogenous

Endogenous (HMDB: HMDB0030006)

Exogenous

Food

Food (HMDB: HMDB0030006)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	222.00 to 223.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	39.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.479 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.56	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.02 m³·mol⁻¹	ChemAxon
Polarizability	20.95 Å³	ChemAxon
Number of Rings	2	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]+	144.37	31661259
DarkChem	[M-H]-	139.023	31661259
DeepCCS	[M+H]+	143.965	30932474
DeepCCS	[M-H]-	141.433	30932474
DeepCCS	[M-2H]-	177.002	30932474
DeepCCS	[M+Na]+	152.541	30932474
AllCCS	[M+H]+	138.6	32859911
AllCCS	[M+H-H2O]+	134.2	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.9	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene	CC1(C)CCC2(O1)OC(C)(C)C=C2	1282.2	Standard polar	33892256
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene	CC1(C)CCC2(O1)OC(C)(C)C=C2	1123.0	Standard non polar	33892256
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene	CC1(C)CCC2(O1)OC(C)(C)C=C2	1142.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05xr-9200000000-ad2213fe92ac1fc1c3ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 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 - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF	splash10-001i-1900000000-798b57be31fab40659bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF	splash10-001i-1900000000-e77189d8e3293c28b39d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF	splash10-0gb9-9000000000-2d05dbbba0cd380bb9d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF	splash10-001i-1900000000-d186dcfe8ab5c0ae5d47	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF	splash10-001i-2900000000-df08f004e63305b672b8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF	splash10-014i-9200000000-84bf1bb67e80345dd802	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF	splash10-001i-0900000000-b61271b9503326e443eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF	splash10-05ow-9400000000-6bfb9aa29310695c807c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF	splash10-00kf-9100000000-004279480075f793a47a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF	splash10-001i-0900000000-a744a40af5086c023243	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF	splash10-001i-1900000000-ed0771ff6d5effd35691	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF	splash10-0a59-9200000000-57ac8408cf6496510a3f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB001296

KNApSAcK ID

Not Available

Chemspider ID

9074559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10899299

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1637481

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 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene (HMDB0030006)

MOL for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

3D MOL for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

3D SDF for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

3D-SDF for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

PDB for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

3D PDB for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

SMILES for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

INCHI for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

Structure for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

3D Structure for HMDB0030006 (2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra