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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:48 UTC
Update Date2021-10-13 06:14:27 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
Data?1563862099
Synonyms
ValueSource
Isopropyl acetic acidGenerator
Acetic acid 1-methylethyl esterMeSH
1-Methylethyl acetateHMDB
1-Methylethyl acetate, 9ciHMDB
2-AcetoxypropaneHMDB
2-Propyl acetateHMDB
Acetic acid, 1-methylethyl esterHMDB
Acetic acid, 2-propyl esterHMDB
Acetic acid, isopropyl esterHMDB
CH3COOCH(CH3)2HMDB
FEMA 2926HMDB
Isopropile (acetato di)HMDB
Isopropile(acetato di)HMDB
Isopropyl ester OF acetic acidHMDB
Isopropyl ethanoateHMDB
IsopropylacetaatHMDB
IsopropylacetatHMDB
Isopropylester kyseliny octoveHMDB
ParacetatHMDB
Sec-propyl acetateHMDB
so-Propyl acetateHMDB
Propan-2-yl acetic acidGenerator
Isopropyl acetateMeSH
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
Disposition

Biological location

Source

Route of exposure

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
PropertyValueSource
Water Solubility32.2 g/LALOGPS
logP10(1.26) g/LALOGPS
logP10(0.7) g/LChemAxon
logS10(-0.5) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.58 m³·mol⁻¹ChemAxon
Polarizability11.09 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]+121.03731661259
DarkChem[M-H]-116.53931661259
DeepCCS[M+H]+130.49630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropyl acetateCC(C)OC(C)=O867.4Standard polar33892256
Isopropyl acetateCC(C)OC(C)=O632.5Standard non polar33892256
Isopropyl acetateCC(C)OC(C)=O661.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-a998f74f45633babc2752017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-3c1bf63a96986c62713a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-87cf6b7c267ef6f5a0e62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-cd0710af23181a83e3522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-cdf84450d15ce5ef480a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-68aba8c5eadea9fb01e22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-7221a10e3a0d24de1b8d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-a998f74f45633babc2752018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-3c1bf63a96986c62713a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-87cf6b7c267ef6f5a0e62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-cd0710af23181a83e3522018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-cdf84450d15ce5ef480a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-68aba8c5eadea9fb01e22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-7221a10e3a0d24de1b8d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-113b6bab04cdb66d32982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 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 - Isopropyl acetate 10V, Positive-QTOFsplash10-0w29-9800000000-046de981f419adc8bbad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 20V, Positive-QTOFsplash10-03di-9100000000-2133116eb76d7891b4842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-6d6a94e2a639e8d29f4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 10V, Negative-QTOFsplash10-0zfr-7900000000-143c62b4e7c1214ff28b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-6c6eaf9d0737b47737132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-e08e28580fdc6ecfa2692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-fd69c25a70412d31a3292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-8c7870feacab06b46e422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 10V, Positive-QTOFsplash10-0006-9000000000-b0a688957648a4f0e0cd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 20V, Positive-QTOFsplash10-0006-9000000000-0178e54ba67e9ff9a53b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-1bb226f7855b9ee59a1f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
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)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .