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Showing metabocard for 3-(5-Methyl-2-furanyl)butanal (HMDB0036169)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:53 UTC
Update Date2023-02-21 17:25:08 UTC
HMDB IDHMDB0036169
Secondary Accession Numbers
  • HMDB36169
Metabolite Identification
Common Name3-(5-Methyl-2-furanyl)butanal
Description3-(5-Methyl-2-furanyl)butanal belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-(5-Methyl-2-furanyl)butanal is a cucumber, cyclamen, and fatty tasting compound. Based on a literature review very few articles have been published on 3-(5-Methyl-2-furanyl)butanal.
Structure
Data?1677000308
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)


  Mrv0541 05061308552D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)

HMDB0036169
     RDKit          3D
3-(5-Methyl-2-furanyl)butanal
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8379    0.4152   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.0143   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.9832    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0471    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -0.0872   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.2542   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9561   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.7848    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    1.1160    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    2.2502    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.4773   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -0.2618   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.4396   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    1.4512   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -1.5953    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.7105    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    1.0431   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -1.3788   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -1.6987   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.6337   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.7498    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.1053    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    0.2800    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)


  Mrv0541 05061308552D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036169

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC=O)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3

> <INCHI_KEY>
DFSVNSCDOZSUCT-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.85020087966167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-methylfuran-2-yl)butanal

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.3658198513333333

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45795378932155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7536919126371555

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
43.20739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-methylfuran-2-yl)butanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)

HMDB0036169
     RDKit          3D
3-(5-Methyl-2-furanyl)butanal
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8379    0.4152   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.0143   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.9832    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0471    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -0.0872   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.2542   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9561   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.7848    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    1.1160    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    2.2502    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.4773   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -0.2618   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    0.4396   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585    1.4512   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -1.5953    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.7105    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    1.0431   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -1.3788   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -1.6987   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.6337   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.7498    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.1053    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    0.2800    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    1    5    9                                                  
CONECT    8    2    3   11                                                  
CONECT    9    4    7   11                                                  
CONECT   10    6                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)

COMPND    HMDB0036169
HETATM    1  C1  UNL     1       3.838   0.415  -0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.447  -0.014  -0.097  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.071  -0.983   0.807  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.690  -1.047   0.839  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.279  -0.087  -0.070  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.123   0.254  -0.416  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.848  -0.956  -0.994  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.867   0.785   0.796  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.277   1.116   0.419  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.700   2.250   0.397  1.00  0.00           O  
HETATM   11  O2  UNL     1       1.362   0.477  -0.579  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.591  -0.262  -0.045  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.978   0.440  -1.567  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.059   1.451  -0.114  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.740  -1.595   1.400  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.078  -1.711   1.457  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.129   1.043  -1.192  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.187  -1.379  -1.771  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.067  -1.699  -0.184  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.774  -0.634  -1.488  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.359   1.750   1.064  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.852   0.105   1.660  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.949   0.280   0.148  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   11
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8    9   21   22
CONECT    9   10   10   23
END
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SMILES for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)

CC(CC=O)C1=CC=C(C)O1
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INCHI for HMDB0036169 (3-(5-Methyl-2-furanyl)butanal)

InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(5-Methyl-2-furyl)butanalHMDB
b,5-Dimethyl-2-furanpropanalHMDB
beta,5-Dimethyl-2-furanpropanalHMDB
FEMA 3307HMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name3-(5-methylfuran-2-yl)butanal
Traditional Name3-(5-methylfuran-2-yl)butanal
CAS Registry Number31704-80-0
SMILES
CC(CC=O)C1=CC=C(C)O1
InChI Identifier
InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3
InChI KeyDFSVNSCDOZSUCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Alpha-hydrogen aldehyde
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point93.00 to 94.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility705.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.005 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP1.92ALOGPS
logP1.37ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.21 m³·mol⁻¹ChemAxon
Polarizability16.85 ųChemAxon
Number of Rings1ChemAxon
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]+133.78831661259
DarkChem[M-H]-132.00631661259
DeepCCS[M+H]+137.31530932474
DeepCCS[M-H]-134.73830932474
DeepCCS[M-2H]-170.62330932474
DeepCCS[M+Na]+145.91830932474
AllCCS[M+H]+131.832859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(5-Methyl-2-furanyl)butanalCC(CC=O)C1=CC=C(C)O11673.8Standard polar33892256
3-(5-Methyl-2-furanyl)butanalCC(CC=O)C1=CC=C(C)O11099.2Standard non polar33892256
3-(5-Methyl-2-furanyl)butanalCC(CC=O)C1=CC=C(C)O11136.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(5-Methyl-2-furanyl)butanal,1TMS,isomer #1CC1=CC=C(C(C)C=CO[Si](C)(C)C)O11371.5Semi standard non polar33892256
3-(5-Methyl-2-furanyl)butanal,1TMS,isomer #1CC1=CC=C(C(C)C=CO[Si](C)(C)C)O11329.0Standard non polar33892256
3-(5-Methyl-2-furanyl)butanal,1TBDMS,isomer #1CC1=CC=C(C(C)C=CO[Si](C)(C)C(C)(C)C)O11598.8Semi standard non polar33892256
3-(5-Methyl-2-furanyl)butanal,1TBDMS,isomer #1CC1=CC=C(C(C)C=CO[Si](C)(C)C(C)(C)C)O11550.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(5-Methyl-2-furanyl)butanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-2a080f700570eec631f02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 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 - 3-(5-Methyl-2-furanyl)butanal 10V, Positive-QTOFsplash10-0udi-0900000000-c623985bd979849e455b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 20V, Positive-QTOFsplash10-0k9g-7900000000-2df5e5111cd232d1558d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 40V, Positive-QTOFsplash10-0uec-9100000000-b218b9461e51b30ff64d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 10V, Negative-QTOFsplash10-0udi-0900000000-5576b9ce93fed9ecda842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 20V, Negative-QTOFsplash10-0zfr-3900000000-296a73f1b19c2801bba02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 40V, Negative-QTOFsplash10-0006-9200000000-2a8585e9ce8279080e542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 10V, Negative-QTOFsplash10-00di-0900000000-712d048b83985f939e562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 20V, Negative-QTOFsplash10-0a4l-9600000000-97eaa53d786534abc6932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 40V, Negative-QTOFsplash10-01po-9000000000-f49a65345b9346c7f0dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 10V, Positive-QTOFsplash10-0a4i-9700000000-4fb66ca6f5f2bc2899fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 20V, Positive-QTOFsplash10-001l-9200000000-6e004fa8df996bdbc36e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(5-Methyl-2-furanyl)butanal 40V, Positive-QTOFsplash10-001l-9000000000-eed3834a37a2e666d3922021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB015023
KNApSAcK IDNot Available
Chemspider ID2814830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3578033
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028321
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.. .