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Showing metabocard for 1,1-Diethoxy-2-methylpropane (HMDB0302164)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:11:05 UTC
Update Date2021-09-23 15:11:05 UTC
HMDB IDHMDB0302164
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1-Diethoxy-2-methylpropane
Description1,1-diethoxy-2-methylpropane is a member of the class of 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-diethoxy-2-methylpropane is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-diethoxy-2-methylpropane can be found in a number of food items such as green bell pepper, red bell pepper, pepper (c. annuum), and orange bell pepper, which makes 1,1-diethoxy-2-methylpropane a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302164 (1,1-Diethoxy-2-methylpropane)


  Mrv0541 02241219582D          

 10  9  0  0  0  0            999 V2000
    0.3601   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

HMDB0302164
     RDKit          3D
1,1-Diethoxy-2-methylpropane
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.1993   -1.4126   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.8990   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.5868    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -0.1050    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.9639    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -1.6330    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.8825   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.2719    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.7222    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.2759    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -1.8450   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -2.2069   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.5998   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.0172   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -1.6689   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -0.1156   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.3302   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -2.3282    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -1.6618   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.3714    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -0.1535   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    1.3971    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.8505    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.9909    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.7335    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    1.9769   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2944   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    3.2678    0.5969 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  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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3D SDF for HMDB0302164 (1,1-Diethoxy-2-methylpropane)


  Mrv0541 02241219582D          

 10  9  0  0  0  0            999 V2000
    0.3601   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(OCC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
KZDFOVZPOBSHDH-UHFFFAOYSA-N

> <FORMULA>
C8H18O2

> <MOLECULAR_WEIGHT>
146.2273

> <EXACT_MASS>
146.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.899647044174483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-diethoxy-2-methylpropane

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.247020349333333

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015834455281142

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
42.090199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-diethoxy-2-methylpropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

HMDB0302164
     RDKit          3D
1,1-Diethoxy-2-methylpropane
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.1993   -1.4126   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.8990   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.5868    0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -0.1050    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.9639    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -1.6330    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.8825   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.2719    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.7222    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.2759    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -1.8450   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -2.2069   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.5998   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.0172   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -1.6689   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -0.1156   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.3302   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -2.3282    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -1.6618   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.3714    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -0.1535   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    1.3971    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.8505    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.9909    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.7335    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    1.9769   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.2944   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    3.2678    0.5969 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  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

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  C   UNK     0       0.672  -0.373   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.522   0.373   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.020   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.367   1.121   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.522  -1.121   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.020  -1.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.367  -1.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.367  -0.373   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.020   0.373   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.020   1.870   0.000  0.00  0.00           C+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

COMPND    HMDB0302164
HETATM    1  C1  UNL     1       3.199  -1.413  -0.992  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.826  -0.899  -0.844  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.398  -0.587   0.403  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.098  -0.105   0.507  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.722  -0.964   1.201  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.591  -1.633   0.402  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.563  -0.883  -0.415  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.015   1.272   1.033  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.421   1.722   1.126  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.698   2.276   0.105  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.302  -1.845  -2.025  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.497  -2.207  -0.308  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.984  -0.600  -0.965  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.701  -0.017  -1.513  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.115  -1.669  -1.249  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.245  -0.116  -0.549  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.960  -2.330  -0.237  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.168  -2.328   1.089  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.163  -1.662  -0.984  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.321  -0.371   0.222  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.178  -0.154  -1.122  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.428   1.397   2.058  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.912   1.850   0.142  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.042   0.991   1.697  1.00  0.00           H  
HETATM   25  H15 UNL     1      -1.491   2.733   1.618  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.708   1.977  -0.171  1.00  0.00           H  
HETATM   27  H17 UNL     1       0.077   2.294  -0.826  1.00  0.00           H  
HETATM   28  H18 UNL     1       0.730   3.268   0.597  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    8   16
CONECT    5    6
CONECT    6    7   17   18
CONECT    7   19   20   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   26   27   28
END
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SMILES for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

CCOC(OCC)C(C)C
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INCHI for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H18O2
Average Molecular Weight146.2273
Monoisotopic Molecular Weight146.13067982
IUPAC Name1,1-diethoxy-2-methylpropane
Traditional Name1,1-diethoxy-2-methylpropane
CAS Registry NumberNot Available
SMILES
CCOC(OCC)C(C)C
InChI Identifier
InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3
InChI KeyKZDFOVZPOBSHDH-UHFFFAOYSA-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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP1.85ALOGPS
logP2.25ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.09 m³·mol⁻¹ChemAxon
Polarizability17.9 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
AllCCS[M+H]+135.50332859911
AllCCS[M+H-H2O]+131.56532859911
AllCCS[M+Na]+140.22832859911
AllCCS[M+NH4]+139.17132859911
AllCCS[M-H]-136.01732859911
AllCCS[M+Na-2H]-138.66632859911
AllCCS[M+HCOO]-141.62732859911
DeepCCS[M+H]+136.40430932474
DeepCCS[M-H]-133.79830932474
DeepCCS[M-2H]-170.35430932474
DeepCCS[M+Na]+145.53130932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-0umj-9200000000-9cf524b2a3cf1ca354dd2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Positive-QTOFsplash10-0002-1900000000-ba800b69cf4860104f8b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Positive-QTOFsplash10-0f6t-6900000000-6e7a72de4d9482528ad32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Positive-QTOFsplash10-052f-9000000000-03e2d828cecd2364a4102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Negative-QTOFsplash10-0002-0900000000-419218051da370180de82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Negative-QTOFsplash10-0002-5900000000-3d72d375f3da7233ee492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Negative-QTOFsplash10-00dr-9100000000-cd3c884b3fb3c6784ac02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Positive-QTOFsplash10-0pb9-9300000000-03a940a7c19d07dc04142021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Positive-QTOFsplash10-0pb9-9400000000-366bb70b8efbaf25d7b52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Positive-QTOFsplash10-0006-9000000000-43c44c8321e5c8bb910d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Negative-QTOFsplash10-00kk-9700000000-fe08d922c3ffac773d332021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Negative-QTOFsplash10-0007-9000000000-8dfc28bd2474f9485ebe2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Negative-QTOFsplash10-0006-9000000000-48720b572e86205bc5e02021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
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 IDFDB003270
KNApSAcK IDNot Available
Chemspider ID453067
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available