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Showing metabocard for Isopropenyl acetate (HMDB0032351)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:20 UTC
Update Date2023-02-21 17:21:58 UTC
HMDB IDHMDB0032351
Secondary Accession Numbers
  • HMDB32351
Metabolite Identification
Common NameIsopropenyl acetate
DescriptionIsopropenyl acetate, also known as 1-methylvinyl acetate or 1-propen-2-ol, acetate, belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Based on a literature review very few articles have been published on Isopropenyl acetate.
Structure
Data?1677000118
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032351 (Isopropenyl acetate)


  Mrv0541 05061306282D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -0.4125   -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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032351 (Isopropenyl acetate)

HMDB0032351
     RDKit          3D
Isopropenyl acetate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.4530    1.4323    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    0.2207    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.7888   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -0.1213    0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.0185   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.3861    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.4734   -1.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    2.2115    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.7087    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -1.8143    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9066   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -0.5849   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -1.1328   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.5121    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.8425    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0032351 (Isopropenyl acetate)


  Mrv0541 05061306282D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -0.4125   -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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032351

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3

> <INCHI_KEY>
HETCEOQFVDFGSY-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.448619231779137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-1-en-2-yl acetate

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.4995621183333334

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.12484869604366

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.924100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propen-2-ol acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032351 (Isopropenyl acetate)

HMDB0032351
     RDKit          3D
Isopropenyl acetate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.4530    1.4323    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    0.2207    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.7888   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -0.1213    0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    0.0185   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -0.3861    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.4734   -1.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    2.2115    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.7087    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -1.8143    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -0.9066   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075   -0.5849   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -1.1328   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.5121    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.8425    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0032351 (Isopropenyl acetate)

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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    7                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032351 (Isopropenyl acetate)

COMPND    HMDB0032351
HETATM    1  C1  UNL     1      -1.453   1.432   0.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.034   0.221   0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.927  -0.789  -0.282  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.264  -0.121   0.583  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.288   0.018  -0.311  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.672  -0.386   0.100  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.057   0.473  -1.437  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.837   2.212   0.979  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.475   1.709   0.331  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.749  -1.814   0.150  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.763  -0.907  -1.377  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.008  -0.585  -0.088  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.997  -1.133  -0.664  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.308   0.512   0.062  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.660  -0.842   1.101  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3    4
CONECT    3   10   11   12
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   13   14   15
END
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SMILES for HMDB0032351 (Isopropenyl acetate)

CC(=C)OC(C)=O
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INCHI for HMDB0032351 (Isopropenyl acetate)

InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isopropenyl acetic acidGenerator
1-Acetoxy-1-methylethyleneHMDB
1-Methylvinyl acetateHMDB
1-Propen-2-ol, 2-acetateHMDB
1-Propen-2-ol, acetateHMDB
1-Propen-2-yl acetateHMDB
2-AcetoxypropeneHMDB
2-AcetoxypropyleneHMDB
Acetic acid 1-methylethenyl esterHMDB
Acetic acid isopropenyl esterHMDB
Acetic acid, isopropenyl esterHMDB
Acetic acid,isopropenyl esterHMDB
Acetone-enol acetateHMDB
Isopropenylester kyseliny octoveHMDB
Methylvinyl acetateHMDB
Propen-2-yl acetateHMDB
Prop-1-en-2-yl acetic acidHMDB
Isopropenyl acetateMeSH
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Nameprop-1-en-2-yl acetate
Traditional Name1-propen-2-ol acetate
CAS Registry Number108-22-5
SMILES
CC(=C)OC(C)=O
InChI Identifier
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
InChI KeyHETCEOQFVDFGSY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnol esters
Alternative Parents
Substituents
  • Enol ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-92.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility42.5 g/LALOGPS
logP1.19ALOGPS
logP0.5ChemAxon
logS-0.37ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.45 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]+121.5531661259
DarkChem[M-H]-114.51731661259
DeepCCS[M+H]+124.9830932474
DeepCCS[M-H]-123.08530932474
DeepCCS[M-2H]-158.91130932474
DeepCCS[M+Na]+133.37730932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-124.132859911
AllCCS[M+Na-2H]-128.132859911
AllCCS[M+HCOO]-132.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropenyl acetateCC(=C)OC(C)=O961.5Standard polar33892256
Isopropenyl acetateCC(=C)OC(C)=O668.2Standard non polar33892256
Isopropenyl acetateCC(=C)OC(C)=O655.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-128dcfaeaaf8ba85fe022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-7f1e98b1755aee7accaa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-abe0e6beac8338461e082017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-7d920a7c76b7d2f860442017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate CI-B (Non-derivatized)splash10-0fk9-9600000000-8405bd89f3f8ebc574c32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-128dcfaeaaf8ba85fe022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-7f1e98b1755aee7accaa2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-abe0e6beac8338461e082018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-7d920a7c76b7d2f860442018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropenyl acetate CI-B (Non-derivatized)splash10-0fk9-9600000000-8405bd89f3f8ebc574c32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-23f07db73c61b849ce482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropenyl acetate 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 - Isopropenyl acetate 10V, Positive-QTOFsplash10-0udi-9800000000-f72e6d6772530c6ea8ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 20V, Positive-QTOFsplash10-0nmi-9100000000-0299e8379f6f2e799a5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-00cf8d7372b3741b83772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 10V, Negative-QTOFsplash10-052b-9000000000-24cf1388f2b9ca2857202016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-78bab8352d9983c368442016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-e37f115e33a792ecf9232016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-529c0a1e1387282bf0c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-fd7418ff8c10607dbbe32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-3d555df017e51a5132012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 10V, Positive-QTOFsplash10-0006-9000000000-3218076b0e684c99087b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 20V, Positive-QTOFsplash10-0006-9000000000-1f62a2ad5eb3e2d575de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropenyl acetate 40V, Positive-QTOFsplash10-000f-9000000000-cadec113aee38f6ecca82021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB009648
KNApSAcK IDNot Available
Chemspider ID7628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropenyl acetate
METLIN IDNot Available
PubChem Compound7916
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .