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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
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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

$$$$
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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
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
Predicted Chromatographic Properties
Spectra
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.. .