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Showing NP-Card for 2-Methyl-2-pentenal (NP0047712)

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Record Information
Version2.0
Created at2022-03-17 20:44:43 UTC
Updated at2022-03-17 20:44:43 UTC
NP-MRD IDNP0047712
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-2-pentenal
Description2-Methyl-2-pentenal, also known as CH3CH2CH=c(CH3)cho or fema 3194, belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-Methyl-2-pentenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-2-pentenal is a fruity, gassy, and green tasting compound. Outside of the human body, 2-Methyl-2-pentenal is found, on average, in the highest concentration within safflowers. 2-Methyl-2-pentenal has also been detected, but not quantified in, several different foods, such as alcoholic beverages, coffee and coffee products, garden onions, fruits, and nuts. This could make 2-methyl-2-pentenal a potential biomarker for the consumption of these foods. 2-Methyl-2-pentenal is found in Azadirachta indica. Constituent of onion (Allium cepa) and chive leaves (Allium schoenoprasum)and is also found in fruits of cranberry, guava, grape, plum, in mustard, cognac, black tea, coffee, roasted peanuts, walnut and other foodstuffs.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047712 (2-Methyl-2-pentenal)


  Mrv0541 05061307182D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    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 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
   -0.4125   -0.7145    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
    0.0000   -1.4289    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
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for NP0047712 (2-Methyl-2-pentenal)

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3D SDF for NP0047712 (2-Methyl-2-pentenal)

  Mrv0541 05061307182D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    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 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
   -0.4125   -0.7145    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
    0.0000   -1.4289    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
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047712

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-

> <INCHI_KEY>
IDEYZABHVQLHAF-XQRVVYSFSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.504829786139064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.6010851893333335

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.120855714281053

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.9976

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047712 (2-Methyl-2-pentenal)
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PDB for NP0047712 (2-Methyl-2-pentenal)
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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6    7                                                       
CONECT    6    2    4    5                                                  
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0047712 (2-Methyl-2-pentenal)
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SMILES for NP0047712 (2-Methyl-2-pentenal)
CC\C=C(\C)C=O
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INCHI for NP0047712 (2-Methyl-2-pentenal)
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-
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Synonyms
ValueSource
(2E)-2-Methyl-2-pentenalHMDB
(e)-2-Methyl-2-pentenalHMDB
2,4-DimethylcrotonaldehydeHMDB
2-Methyl-(2E)-2-pentenalHMDB
2-Methyl-(e)-2-pentenalHMDB
2-Methyl-2-penten-1-alHMDB
2-Methyl-2-pentene-1-alHMDB
2-Methyl-2-pentenoic aldehydeHMDB
2-Methyl-3-ethylacroleinHMDB
2-Methylpent-2-enalHMDB
2-MethylpentenalHMDB
2-PropylidenepropionaldehydeHMDB
3-Ethyl-2-methylacraldehydeHMDB
alpha -Methyl-alpha -methylacroleinHMDB
alpha -Methyl-beta -ethylacroleinHMDB
alpha-Methyl-beta-ethylacroleinHMDB
beta -Ethyl-alpha -methylacroleinHMDB
beta-Ethyl-alpha-methylacroleinHMDB
CH3CH2CH=C(CH3)choHMDB
FEMA 3194HMDB
trans-2-Methyl-2-pentenalHMDB
Chemical FormulaC6H10O
Average Mass98.1430 Da
Monoisotopic Mass98.07316 Da
IUPAC Name(2Z)-2-methylpent-2-enal
Traditional Name(2Z)-2-methylpent-2-enal
CAS Registry Number623-36-9
SMILES
CC\C=C(\C)C=O
InChI Identifier
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-
InChI KeyIDEYZABHVQLHAF-XQRVVYSFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Heikki Kallio and Lea Salorinne. Comparison of Onion Varieties by Headspace Gas Chromatography-Ma...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium schoenoprasumFooDB
Azadirachta indicaLOTUS Database
Carthamus tinctoriusFooDB
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnals  
Alternative Parents
Substituents
  • Enal
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.74ALOGPS
logP1.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31 m³·mol⁻¹ChemAxon
Polarizability11.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033714  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011832  
KNApSAcK IDNot Available
Chemspider ID10383657  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12376292  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available