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Showing metabocard for (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde (HMDB0303211)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:13:36 UTC
Update Date2021-09-24 00:13:36 UTC
HMDB IDHMDB0303211
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
Description3,7-dimethyl-2,3-methylene-6-octen-1-al belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on 3,7-dimethyl-2,3-methylene-6-octen-1-al.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)


  Mrv1533007151515362D          

 12 12  0  0  0  0            999 V2000
    2.7661    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

HMDB0303211
     RDKit          3D
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0359   -1.1712    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    0.1757    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8052   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.8371    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.2943    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.2181   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2969   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.3477   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.1445    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.3210    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    0.7982    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.7303    1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.0774    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.8805    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.6366    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.9608    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.7672   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.1350   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.8299   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.8822    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.7389    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.3761   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.2588   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.8806   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.6890   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.9376   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.7781    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.5833    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.8633    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.2835    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END
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3D SDF for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)


  Mrv1533007151515362D          

 12 12  0  0  0  0            999 V2000
    2.7661    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303211

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1(C)CC1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3

> <INCHI_KEY>
HVRSGXFUZOKZNT-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.272476914498043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.6446147473333337

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.030776927616238

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033282838845249

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.9438

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

HMDB0303211
     RDKit          3D
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0359   -1.1712    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    0.1757    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8052   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.8371    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.2943    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.2181   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2969   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.3477   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.1445    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.3210    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    0.7982    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.7303    1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.0774    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.8805    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.6366    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.9608    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.7672   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.1350   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.8299   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.8822    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.7389    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.3761   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.2588   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.8806   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.6890   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.9376   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.7781    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.5833    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.8633    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.2835    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       5.163   5.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.251   3.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.357   4.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.537   5.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.984   4.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.882   0.325   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   11                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    5                                                  
CONECT   10    7    8   11                                                  
CONECT   11    3    6    7   10                                             
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

COMPND    HMDB0303211
HETATM    1  C1  UNL     1      -3.036  -1.171   0.712  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.936   0.176   0.128  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.182   0.805  -0.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.811   0.837   0.047  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.500   0.294   0.539  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.458   0.218  -0.601  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.801  -0.297  -0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.731  -0.348  -1.514  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.160  -1.145   0.840  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.460   0.321   0.957  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.857   0.798   0.812  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.329   1.730   1.428  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.979  -1.077   1.826  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.278  -1.880   0.320  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.021  -1.637   0.503  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.852   0.961   0.495  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.983   1.767  -0.889  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.745   0.135  -1.073  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.755   1.830  -0.387  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.170   0.882   1.389  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.694  -0.739   0.908  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.016  -0.376  -1.427  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.570   1.259  -1.028  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.143  -0.881  -2.310  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.933   0.689  -1.803  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.646  -0.938  -1.283  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.070  -1.778   0.737  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.423  -1.583   1.538  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.845   0.863   1.670  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.500   0.284   0.111  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   10
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   29
CONECT   11   12   12   30
END
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SMILES for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

CC(C)=CCCC1(C)CC1C=O
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INCHI for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3
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SynonymsNot Available
Chemical FormulaC11H18O
Average Molecular Weight166.264
Monoisotopic Molecular Weight166.1357652
IUPAC Name2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde
Traditional Name2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC1(C)CC1C=O
InChI Identifier
InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3
InChI KeyHVRSGXFUZOKZNT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP3.17ALOGPS
logP2.64ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.03ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.94 m³·mol⁻¹ChemAxon
Polarizability20.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.11832859911
AllCCS[M+H-H2O]+134.05732859911
AllCCS[M+Na]+142.98932859911
AllCCS[M+NH4]+141.89932859911
AllCCS[M-H]-142.35932859911
AllCCS[M+Na-2H]-143.65232859911
AllCCS[M+HCOO]-145.15532859911
DeepCCS[M+H]+142.61330932474
DeepCCS[M-H]-140.01530932474
DeepCCS[M-2H]-176.29530932474
DeepCCS[M+Na]+151.62130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TMS,isomer #1CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C1351.5Semi standard non polar33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TMS,isomer #1CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C1344.6Standard non polar33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TMS,isomer #1CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C1504.0Standard polar33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TBDMS,isomer #1CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C(C)(C)C1577.0Semi standard non polar33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TBDMS,isomer #1CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C(C)(C)C1557.9Standard non polar33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TBDMS,isomer #1CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C(C)(C)C1661.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Positive-QTOFsplash10-014i-1900000000-c9abf5c5cb2905209df42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Positive-QTOFsplash10-014i-6900000000-f0d24a9ce1bdf9668e972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Positive-QTOFsplash10-0gc0-9100000000-0d803872d84ca36831f02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-b213f1de0624ebfaa6b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-d65f3b3e5dd54c8d7e302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Negative-QTOFsplash10-0aov-9300000000-46c5575a71a899a6162f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Positive-QTOFsplash10-00lr-9100000000-865f0fb68a8aeaf991de2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Positive-QTOFsplash10-00kf-9000000000-956c508d1f10bcff88e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Positive-QTOFsplash10-0ap3-9000000000-34b6921533d989413e9e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-fbb93b76d846fd947b242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Negative-QTOFsplash10-0159-0900000000-205c3cae048b67d76bb32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Negative-QTOFsplash10-00r2-9600000000-6c560e3d4a84e40ee0072021-10-21Wishart LabView Spectrum
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 IDFDB009187
KNApSAcK IDNot Available
Chemspider ID478173
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound549586
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