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Showing metabocard for 1,1-Dimethoxy-trans-2-hexene (HMDB0032225)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:35 UTC
Update Date2023-02-21 17:21:45 UTC
HMDB IDHMDB0032225
Secondary Accession Numbers
  • HMDB32225
Metabolite Identification
Common Name1,1-Dimethoxy-trans-2-hexene
Description1,1-Dimethoxy-trans-2-hexene belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Dimethoxy-trans-2-hexene is an apple and fruity tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxy-trans-2-hexene.
Structure
Data?1677000105
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)


  Mrv0541 05061306252D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)

HMDB0032225
     RDKit          3D
1,1-Dimethoxy-trans-2-hexene
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.0704   -0.0603    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.3111   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.3471   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.1184   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.6516   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.1551   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.1283   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9737    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.9850   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    1.6527    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -1.0411    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    0.4412    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.5799    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -1.4004   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.1429   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.0316   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.4262   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.1761   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.7114   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    0.2636    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -2.0520    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.5605    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.9652    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    0.8596    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    2.2684    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    2.2709   -0.5732 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)


  Mrv0541 05061306252D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032225

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+

> <INCHI_KEY>
OSVRJMZINDGZFB-VOTSOKGWSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.073042780762425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1,1-dimethoxyhex-2-ene

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.410474145

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018600232481018

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
42.83180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1,1-dimethoxyhex-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)

HMDB0032225
     RDKit          3D
1,1-Dimethoxy-trans-2-hexene
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.0704   -0.0603    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.3111   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.3471   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.1184   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.6516   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.1551   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.1283   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9737    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.9850   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    1.6527    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -1.0411    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    0.4412    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.5799    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -1.4004   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.1429   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.0316   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.4262   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.1761   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.7114   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    0.2636    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -2.0520    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.5605    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.9652    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    0.8596    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    2.2684    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    2.2709   -0.5732 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)

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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    2    8                                                       
CONECT   10    3    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)

COMPND    HMDB0032225
HETATM    1  C1  UNL     1       3.070  -0.060   0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.212  -0.311  -0.469  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.135   0.347  -1.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.777  -0.118  -0.943  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.196   0.652  -0.504  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.559   0.155  -0.153  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.788  -1.128  -0.572  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.225  -1.974   0.439  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.463   0.985  -0.846  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.308   1.653   0.048  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.999  -1.041   1.505  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.969   0.441   1.445  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.194   0.580   1.255  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.298  -1.400  -0.723  1.00  0.00           H  
HETATM   15  H5  UNL     1       4.181   0.143  -0.801  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.323   0.032  -2.357  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.266   1.426  -1.249  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.562  -1.176  -1.050  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.005   1.711  -0.392  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.771   0.264   0.928  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.502  -2.052   1.256  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.207  -1.561   0.806  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.458  -2.965   0.008  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.852   0.860   0.605  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.678   2.268   0.715  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.985   2.271  -0.573  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    9   20
CONECT    7    8
CONECT    8   21   22   23
CONECT    9   10
CONECT   10   24   25   26
END
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SMILES for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)

CCC\C=C\C(OC)OC
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INCHI for HMDB0032225 (1,1-Dimethoxy-trans-2-hexene)

InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-1,1-Dimethoxyhex-2-eneHMDB
(e)-2-Hexenal, dimethyl acetalHMDB
1,1-Dimethoxy-(2E)-2-hexeneHMDB
1,1-Dimethoxy-(e)-2-hexeneHMDB
2-Hexenal, dimethyl acetal, (e)- (8ci)HMDB
4-Methylumbelliferyl heptanoateHMDB
Dimethyl acetal(e)-2-hexenalHMDB
trans-2-Hexen-1-al dimethyl acetalHMDB
trans-2-Hexenal dimethyl acetalHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name(2E)-1,1-dimethoxyhex-2-ene
Traditional Name(2E)-1,1-dimethoxyhex-2-ene
CAS Registry Number18318-83-7
SMILES
CCC\C=C\C(OC)OC
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+
InChI KeyOSVRJMZINDGZFB-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.05ALOGPS
logP2.41ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.83 m³·mol⁻¹ChemAxon
Polarizability17.07 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]+136.72731661259
DarkChem[M-H]-132.73331661259
DeepCCS[M+H]+131.75730932474
DeepCCS[M-H]-128.430932474
DeepCCS[M-2H]-165.31330932474
DeepCCS[M+Na]+140.35930932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-136.132859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-141.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dimethoxy-trans-2-hexeneCCC\C=C\C(OC)OC1338.7Standard polar33892256
1,1-Dimethoxy-trans-2-hexeneCCC\C=C\C(OC)OC965.1Standard non polar33892256
1,1-Dimethoxy-trans-2-hexeneCCC\C=C\C(OC)OC955.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene EI-B (Non-derivatized)splash10-0229-9400000000-22c85836a3bc85149cc52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene EI-B (Non-derivatized)splash10-0229-9400000000-22c85836a3bc85149cc52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-4fb784531c38b1726c0e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 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 - 1,1-Dimethoxy-trans-2-hexene 10V, Positive-QTOFsplash10-0002-2900000000-093bde4765b262b1aa4d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Positive-QTOFsplash10-052b-9800000000-45a90e0498595d39c8362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Positive-QTOFsplash10-0pvl-9000000000-f1ba52ae738287ff5b502016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 10V, Negative-QTOFsplash10-0006-0900000000-de3b065a7c4de553ff112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Negative-QTOFsplash10-0006-2900000000-4a1f79e268b56a1d90cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Negative-QTOFsplash10-08gj-9200000000-a7d54664bd775c566b0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 10V, Positive-QTOFsplash10-015c-9000000000-9ed00370929a6f1ec2f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Positive-QTOFsplash10-053u-9000000000-224de2bdd0f43ac91ae62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Positive-QTOFsplash10-0a4u-9000000000-b7abf432d90e3945b1a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 10V, Negative-QTOFsplash10-0006-0900000000-8f106ce61caf1f0a99882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 20V, Negative-QTOFsplash10-01rx-5900000000-6a2e4fc560f06273bc562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxy-trans-2-hexene 40V, Negative-QTOFsplash10-0002-9200000000-284eb518489a3d59e9172021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009303
KNApSAcK IDNot Available
Chemspider ID4941118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436486
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .