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Showing metabocard for Isopropyl acetate (HMDB0031241)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:48 UTC
Update Date2023-02-21 17:20:09 UTC
HMDB IDHMDB0031241
Secondary Accession Numbers
  • HMDB31241
Metabolite Identification
Common NameIsopropyl acetate
DescriptionIsopropyl acetate is found in alcoholic beverages. Isopropyl acetate is isolated from ripening melons, apples, bananas, blackcurrants, other fruits and grape oil. Also present in cheddar cheese, soybean, beer, red wine, white wine and plum brandy. Isopropyl acetate is a flavouring ingredient Isopropyl acetate is a solvent with a wide variety of manufacturing uses that is miscible with most other organic solvents, and moderately soluble in water. It is used as a solvent for cellulose, plastics, oil and fats. It is a component of some printing inks and perfumes. Isopropyl acetate is an ester, an organic compound which is the product of condensation of acetic acid and isopropanol. It is a clear, colorless liquid with a characteristic fruity odor
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031241 (Isopropyl acetate)

  Mrv0541 05061305492D          

  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  1  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 HMDB0031241 (Isopropyl acetate)

HMDB0031241
     RDKit          3D
Isopropyl acetate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8421   -0.1205   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    0.1025   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    0.5208    1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.1171   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    0.1305    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    1.1353   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -1.1543    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.0543   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.1954   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7060   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.4822    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.0371    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    2.1530   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    0.7456   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.6595   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.7957    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -0.9162    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0031241 (Isopropyl acetate)

  Mrv0541 05061305492D          

  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  1  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>
HMDB0031241

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

> <INCHI_KEY>
JMMWKPVZQRWMSS-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.08522828346734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl acetate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.6959313210000001

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001357536772335

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.5802

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031241 (Isopropyl acetate)

HMDB0031241
     RDKit          3D
Isopropyl acetate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8421   -0.1205   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    0.1025   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    0.5208    1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.1171   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    0.1305    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    1.1353   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -1.1543    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.0543   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.1954   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7060   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    0.4822    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.0371    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    2.1530   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    0.7456   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.6595   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.7957    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -0.9162    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0031241 (Isopropyl 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 HMDB0031241 (Isopropyl acetate)

COMPND    HMDB0031241
HETATM    1  C1  UNL     1       2.842  -0.121  -0.829  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.604   0.103  -0.080  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.691   0.521   1.109  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.337  -0.117  -0.595  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.792   0.131   0.215  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.727   1.135  -0.466  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.625  -1.154   0.330  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.380  -1.054  -0.532  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.641  -0.195  -1.911  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.554   0.706  -0.641  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.462   0.482   1.191  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.701   1.037   0.090  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.335   2.153  -0.419  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.917   0.746  -1.472  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.525  -1.660  -0.645  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.268  -1.796   1.146  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.696  -0.916   0.507  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   11
CONECT    6   12   13   14
CONECT    7   15   16   17
END
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SMILES for HMDB0031241 (Isopropyl acetate)

CC(C)OC(C)=O
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INCHI for HMDB0031241 (Isopropyl acetate)

InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Namepropan-2-yl acetate
Traditional Nameisopropyl acetate
CAS Registry Number108-21-4
SMILES
CC(C)OC(C)=O
InChI Identifier
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChI KeyJMMWKPVZQRWMSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid 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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-73.4 °CNot Available
Boiling Point88.00 to 89.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility30.9 mg/mL at 20 °CNot Available
LogP1.139 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 IDFDB003268
KNApSAcK IDNot Available
Chemspider ID7627
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropyl acetate
METLIN IDNot Available
PubChem Compound7915
PDB IDNot Available
ChEBI ID1132558
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020281
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.. .