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Showing metabocard for 2-Methyl-2-octenal (HMDB0033554)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:27 UTC
Update Date2023-02-21 17:23:25 UTC
HMDB IDHMDB0033554
Secondary Accession Numbers
  • HMDB33554
Metabolite Identification
Common Name2-Methyl-2-octenal
Description2-Methyl-2-octenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Methyl-2-octenal is a fruity and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-2-octenal.
Structure
Data?1677000205
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033554 (2-Methyl-2-octenal)


  Mrv0541 05061307112D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033554 (2-Methyl-2-octenal)

HMDB0033554
     RDKit          3D
2-Methyl-2-octenal
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5459    1.4760    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    0.4682   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -0.7176    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.8071   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.4092   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.9308    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    0.2354   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.6443    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    1.1725   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    2.3173   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.3517    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    1.3932    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.5256    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.9135   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.0875   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.1414    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -0.3266    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.7148    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -2.0938   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.7646   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -2.3911   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.5892    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.3434    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    1.1521    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.2112    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.0167   -1.8239 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0033554 (2-Methyl-2-octenal)


  Mrv0541 05061307112D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033554

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7-

> <INCHI_KEY>
IHZRGRBFNMNNFV-CLFYSBASSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.473975141973874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methyloct-2-enal

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9347911843333336

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.143726154615404

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.800599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyloct-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033554 (2-Methyl-2-octenal)

HMDB0033554
     RDKit          3D
2-Methyl-2-octenal
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5459    1.4760    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    0.4682   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -0.7176    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.8071   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.4092   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.9308    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    0.2354   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.6443    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    1.1725   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    2.3173   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.3517    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    1.3932    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.5256    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.9135   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    0.0875   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.1414    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -0.3266    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.7148    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -2.0938   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.7646   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -2.3911   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.5892    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.3434    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    1.1521    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.2112    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.0167   -1.8239 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0033554 (2-Methyl-2-octenal)

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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.978   0.976   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   10                                                       
CONECT    9    2    7    8                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0033554 (2-Methyl-2-octenal)

COMPND    HMDB0033554
HETATM    1  C1  UNL     1       2.546   1.476   0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.973   0.468  -0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.484  -0.718   0.780  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.887  -1.807  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.332  -1.409  -0.831  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.435  -0.931   0.023  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.027   0.235  -0.067  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.139   0.644   0.842  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.612   1.173  -1.092  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.175   2.317  -1.193  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.090   1.352   1.968  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.634   1.393   1.086  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.335   2.526   0.644  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.236   0.913  -0.686  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.799   0.087  -0.663  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.394  -1.141   1.289  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.772  -0.327   1.565  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.663  -2.715   0.530  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.665  -2.094  -0.804  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.044  -0.765  -1.650  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.714  -2.391  -1.260  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.805  -1.589   0.802  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.829   1.343   1.619  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.892   1.152   0.204  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.632  -0.211   1.319  1.00  0.00           H  
HETATM   26  H16 UNL     1      -0.843   1.017  -1.824  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   23   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0033554 (2-Methyl-2-octenal)

CCCCC\C=C(\C)C=O
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INCHI for HMDB0033554 (2-Methyl-2-octenal)

InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-2-Methyl-2-octenalHMDB
(e)-2-Methyloct-2-enalHMDB
2-Methyl-(2E)-2-octenalHMDB
2-Methyl-(e)-2-octenalHMDB
FEMA 1814HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(2Z)-2-methyloct-2-enal
Traditional Name(2Z)-2-methyloct-2-enal
CAS Registry Number73757-27-4
SMILES
CCCCC\C=C(\C)C=O
InChI Identifier
InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7-
InChI KeyIHZRGRBFNMNNFV-CLFYSBASSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 to 75.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility183.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.228 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3ALOGPS
logP2.93ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.8 m³·mol⁻¹ChemAxon
Polarizability17.47 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]+134.1131661259
DarkChem[M-H]-131.46131661259
DeepCCS[M+H]+139.12930932474
DeepCCS[M-H]-136.11930932474
DeepCCS[M-2H]-173.35530932474
DeepCCS[M+Na]+148.46530932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-137.932859911
AllCCS[M+Na-2H]-140.332859911
AllCCS[M+HCOO]-142.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.05 minutes32390414
Predicted by Siyang on May 30, 202215.5869 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.15 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1995.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid509.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid343.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid630.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid649.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)118.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1356.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid450.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1280.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid487.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA538.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-octenalCCCCC\C=C(\C)C=O1430.5Standard polar33892256
2-Methyl-2-octenalCCCCC\C=C(\C)C=O1106.4Standard non polar33892256
2-Methyl-2-octenalCCCCC\C=C(\C)C=O1124.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-octenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-005c-9200000000-318f3a610933552958652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-octenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-2-octenal 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 - 2-Methyl-2-octenal 10V, Positive-QTOFsplash10-0006-1900000000-f3b171fc568f988f61ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Positive-QTOFsplash10-007o-9500000000-8be9922d67ab59de745e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Positive-QTOFsplash10-05mo-9000000000-d76acf71ff7674cd94d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 10V, Negative-QTOFsplash10-000i-0900000000-b8ddabd83d27af97444e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Negative-QTOFsplash10-03dr-0900000000-a1f7d46f213a900872812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Negative-QTOFsplash10-08fr-9500000000-176ecc74f484ab9656182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 10V, Negative-QTOFsplash10-01w0-0900000000-f1e1be55ca1067fd09fc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Negative-QTOFsplash10-0a4i-0900000000-85df45893cb3130d961e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Negative-QTOFsplash10-014i-9000000000-6dc8233ff6e319a912652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 10V, Positive-QTOFsplash10-05nf-9000000000-121b1344cc3355daa2f72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 20V, Positive-QTOFsplash10-05nf-9000000000-ce4c18673fbbe43e33292021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-2-octenal 40V, Positive-QTOFsplash10-05mo-9000000000-1c189ee5931f47f34b7d2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB011620
KNApSAcK IDNot Available
Chemspider ID30777021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12678555
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594301
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .