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Showing metabocard for 3-Buten-2-one (HMDB0061873)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:20 UTC
Update Date2023-02-21 17:30:30 UTC
HMDB IDHMDB0061873
Secondary Accession Numbers
  • HMDB61873
Metabolite Identification
Common Name3-Buten-2-one
Description3-Buten-2-one, also known as 2-butenone or acetyl ethylene, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, 3-buten-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 3-Buten-2-one, also called methyl vinyl ketone, is the organic compound with the formula CH3CCH=CH2. It is a reactive compound classified as an enone, in fact the simplest example thereof. It is a useful intermediate in the synthesis of other compounds. 3-Buten-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3-Buten-2-one has been detected, but not quantified in, several different foods, such as radish (var.), sour cherries, tamarinds, horseradish, and caraway. This could make 3-buten-2-one a potential biomarker for the consumption of these foods. It is a colorless, flammable, highly toxic liquid with a pungent odor. It is soluble in water and polar organic solvents.
Structure
Data?1677000630
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061873 (3-Buten-2-one)


  Mrv1652304172017352D          

  5  4  0  0  0  0            999 V2000
    1.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  2  4  2  0  0  0  0
M  END
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3D MOL for HMDB0061873 (3-Buten-2-one)

HMDB0061873
     RDKit          3D
3-Buten-2-one
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4842   -0.5020   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.6484    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    0.7755    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -0.3660    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.8807    0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.3514   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.6153   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.5438    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -1.0460    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.9705   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.0027   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0061873 (3-Buten-2-one)


  Mrv1652304172017352D          

  5  4  0  0  0  0            999 V2000
    1.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061873

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

> <INCHI_KEY>
FUSUHKVFWTUUBE-UHFFFAOYSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.0898

> <EXACT_MASS>
70.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.552254068796541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-3-en-2-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8625728153333332

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945289804981293

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670010321398548

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.8425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl vinyl ketone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061873 (3-Buten-2-one)

HMDB0061873
     RDKit          3D
3-Buten-2-one
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4842   -0.5020   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.6484    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    0.7755    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -0.3660    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.8807    0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.3514   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.6153   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.5438    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -1.0460    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.9705   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.0027   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0061873 (3-Buten-2-one)

HEADER    PROTEIN                                 17-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-20         0                                  
HETATM    1  C   UNK     0       3.468  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.801   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.135  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.801   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.469   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0061873 (3-Buten-2-one)

COMPND    HMDB0061873
HETATM    1  C1  UNL     1       1.484  -0.502  -0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.996   0.648   0.070  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.453   0.776   0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.368  -0.366   0.017  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.966   1.881   0.559  1.00  0.00           O  
HETATM    6  H1  UNL     1       0.856  -1.351  -0.429  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.547  -0.615  -0.390  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.608   1.544   0.245  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.227  -1.046   0.904  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.089  -0.971  -0.884  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.388   0.003  -0.053  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    5    5
CONECT    4    9   10   11
END
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SMILES for HMDB0061873 (3-Buten-2-one)

CC(=O)C=C
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INCHI for HMDB0061873 (3-Buten-2-one)

InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Buten-3-oneChEBI
2-ButenoneChEBI
3-Butenone-2ChEBI
Acetyl ethyleneChEBI
But-3-en-2-oneChEBI
ButenoneChEBI
CH2=chcoch3ChEBI
Delta(3)-2-ButenoneChEBI
gamma-oxo-alpha-ButyleneChEBI
Methyl ethenyl ketoneChEBI
Methyl vinyl ketoneChEBI
Methylene acetoneChEBI
MethylvinylcetoneChEBI
MethylvinylketonChEBI
Vinyl methyl ketoneChEBI
Δ(3)-2-butenoneGenerator
g-oxo-a-ButyleneGenerator
Γ-oxo-α-butyleneGenerator
Methylvinyl ketoneMeSH
3-Buten-2-oneChEBI
Chemical FormulaC4H6O
Average Molecular Weight70.0898
Monoisotopic Molecular Weight70.041864814
IUPAC Namebut-3-en-2-one
Traditional Namemethyl vinyl ketone
CAS Registry Number78-94-4
SMILES
CC(=O)C=C
InChI Identifier
InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChI KeyFUSUHKVFWTUUBE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility46.2 g/LALOGPS
logP0.51ALOGPS
logP0.86ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)19.95ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.84 m³·mol⁻¹ChemAxon
Polarizability7.55 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]+112.75531661259
DarkChem[M-H]-105.79531661259
DeepCCS[M+H]+120.36630932474
DeepCCS[M-H]-117.88730932474
DeepCCS[M-2H]-153.9630932474
DeepCCS[M+Na]+128.51130932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+115.032859911
AllCCS[M+NH4]+123.932859911
AllCCS[M+Na]+125.132859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-141.732859911

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, 2022.2.01 minutes32390414
Predicted by Siyang on May 30, 202210.958 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.22 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1357.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid435.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid175.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid317.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid119.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid359.2 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 Acid446.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)193.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid847.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid294.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid960.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid313.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate556.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA402.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water118.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Buten-2-oneCC(=O)C=C874.5Standard polar33892256
3-Buten-2-oneCC(=O)C=C528.1Standard non polar33892256
3-Buten-2-oneCC(=O)C=C562.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Buten-2-one,1TMS,isomer #1C=CC(=C)O[Si](C)(C)C794.1Semi standard non polar33892256
3-Buten-2-one,1TMS,isomer #1C=CC(=C)O[Si](C)(C)C754.4Standard non polar33892256
3-Buten-2-one,1TMS,isomer #1C=CC(=C)O[Si](C)(C)C960.7Standard polar33892256
3-Buten-2-one,1TBDMS,isomer #1C=CC(=C)O[Si](C)(C)C(C)(C)C1037.2Semi standard non polar33892256
3-Buten-2-one,1TBDMS,isomer #1C=CC(=C)O[Si](C)(C)C(C)(C)C996.9Standard non polar33892256
3-Buten-2-one,1TBDMS,isomer #1C=CC(=C)O[Si](C)(C)C(C)(C)C1165.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Buten-2-one EI-B (Non-derivatized)splash10-0006-9000000000-ed02292aef1db44add362017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Buten-2-one EI-B (Non-derivatized)splash10-0006-9000000000-ed02292aef1db44add362018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Buten-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-7889778914291fa917e62017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Buten-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Buten-2-one 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-Buten-2-one 10V, Positive-QTOFsplash10-0fk9-9000000000-28c3775979d7c3f4c49d2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 20V, Positive-QTOFsplash10-0uk9-9000000000-2ba01a39c9ee7b13934e2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 40V, Positive-QTOFsplash10-0udi-9000000000-f9c13fc27ac30b1a72a22015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 10V, Negative-QTOFsplash10-014i-9000000000-bd2d4e16fe55ae64c98e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 20V, Negative-QTOFsplash10-014i-9000000000-b28391ec6f225edc39ea2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 40V, Negative-QTOFsplash10-0udi-9000000000-d6a37a7e9cc65b7c35e52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 10V, Positive-QTOFsplash10-0fk9-9000000000-840760bd886e85a1af142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 20V, Positive-QTOFsplash10-0udi-9000000000-b56c301b9f99eaffd3af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 40V, Positive-QTOFsplash10-0udl-9000000000-096687ce35448d5c415b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 10V, Negative-QTOFsplash10-014i-9000000000-1fe3e74f4451b5653b932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 20V, Negative-QTOFsplash10-014i-9000000000-d073b2a720f72d0487772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Buten-2-one 40V, Negative-QTOFsplash10-0udl-9000000000-98d78b7b076f953f437a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Breath
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007029
KNApSAcK IDNot Available
Chemspider ID6322
KEGG Compound IDNot Available
BioCyc IDCPD-8847
BiGG IDNot Available
Wikipedia LinkMethyl_vinyl_ketone
METLIN IDNot Available
PubChem Compound6570
PDB IDNot Available
ChEBI ID48058
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 References
  1. Unterhalt B, Koehler H: [Halogenated 4-phenyl-3-buten-2-one Oximes (author's transl)]. Arch Pharm (Weinheim). 1977 Oct;310(10):787-92. [PubMed:931562 ]
  2. Lapczynski A, Lalko J, McGinty D, Bhatia S, Letizia CS, Api AM: Fragrance material review on 4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one. Food Chem Toxicol. 2007;45 Suppl 1:S315-7. Epub 2007 Sep 14. [PubMed:18031883 ]
  3. Lapczynski A, Lalko J, McGinty D, Bhatia S, Letizia CS, Api AM: Fragrance material review on 4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one. Food Chem Toxicol. 2007;45 Suppl 1:S311-4. Epub 2007 Sep 14. [PubMed:18031911 ]
  4. Mohammad Aslam, Varadaraj Elango, 'Preparation of 4-(6'-methoxy-2'-naphthyl)-3-buten-2-one.' U.S. Patent US5225603, issued September, 1980. [Link]