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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:48 UTC
Update Date2019-07-23 06:08:19 UTC
HMDB IDHMDB0031241
Secondary Accession Numbers
  • HMDB31241
Metabolite Identification
Common NameIsopropyl acetate
DescriptionIsopropyl acetate, also known as 2-acetoxypropane or CH3COOCH(CH3)2, 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). Isopropyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl acetate decomposes slowly on contact with steel in the presence of air, producing acetic acid and isopropanol. Isopropyl acetate is a sweet, banana, and chemical. Outside of the human body, isopropyl acetate has been detected, but not quantified in, several different foods, such as milk and milk products, apples, alcoholic beverages, pomes, and pulses. This could make isopropyl acetate a potential biomarker for the consumption of these foods. It is used as a solvent for cellulose, plastics, oil and fats. It reacts violently with oxidizing materials and it attacks many plastics. The Occupational Safety and Health Administration has set a permissible exposure limit (PEL) of 250 ppm (950 mg/m3) over an eight-hour time-weighted average for workers handling isopropyl acetate. Isopropyl acetate is an ester, an organic compound which is the product of esterification of acetic acid and isopropanol. Isopropyl acetate is quite flammable in both its liquid and vapor forms, and it may be harmful if swallowed or inhaled. It is a clear, colorless liquid with a characteristic fruity odor. It is a component of some printing inks and perfumes. 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.
Structure
Data?1563862099
Synonyms
ValueSource
Isopropyl acetic acidGenerator
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-73.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility30.9 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility32.2 g/LALOGPS
logP1.26ALOGPS
logP0.7ChemAxon
logS-0.5ALOGPS
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a998f74f45633babc275Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3c1bf63a96986c62713aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-87cf6b7c267ef6f5a0e6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd0710af23181a83e352Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cdf84450d15ce5ef480aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-68aba8c5eadea9fb01e2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7221a10e3a0d24de1b8dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a998f74f45633babc275Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3c1bf63a96986c62713aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-87cf6b7c267ef6f5a0e6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd0710af23181a83e352Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cdf84450d15ce5ef480aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-68aba8c5eadea9fb01e2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7221a10e3a0d24de1b8dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-113b6bab04cdb66d3298Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-9800000000-046de981f419adc8bbadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9100000000-2133116eb76d7891b484Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6d6a94e2a639e8d29f4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-7900000000-143c62b4e7c1214ff28bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-6c6eaf9d0737b4773713Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e08e28580fdc6ecfa269Spectrum
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
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.. .