Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2018-05-28 23:11:27 UTC
Primary IDFDB003268
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl acetate
DescriptionIsolated from ripening melons, apples, bananas, blackcurrants, other fruits and grape oiland is also present in cheddar cheese, soybean, beer, red wine, white wine and plum brandy. 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. Isopropyl acetate is found in many foods, some of which are alcoholic beverages, milk and milk products, pulses, and apple.
CAS Number108-21-4
Structure
Thumb
Synonyms
SynonymSource
Propan-2-yl 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
Isopropyl acetateMeSH
1-methylethyl acetatebiospider
1-Methylethyl acetate, 9CIdb_source
Isopropyl acetate [UN1220] [Flammable liquid]biospider
Isopropyl ester of acetic acidbiospider
Isopropylacetat(german)biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2
IUPAC namepropan-2-yl acetate
InChI IdentifierInChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChI KeyJMMWKPVZQRWMSS-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC(C)=O
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting Point-73.4 oC
Boiling PointBp734.299988 88-91°DFC
Experimental Water Solubility30.9 mg/mL at 20 oCSTEPHEN,H & STEPHEN,T (1963)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a998f74f45633babc275View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3c1bf63a96986c62713aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-87cf6b7c267ef6f5a0e6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd0710af23181a83e352View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cdf84450d15ce5ef480aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-68aba8c5eadea9fb01e2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7221a10e3a0d24de1b8dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a998f74f45633babc275View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-3c1bf63a96986c62713aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-87cf6b7c267ef6f5a0e6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cd0710af23181a83e352View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-cdf84450d15ce5ef480aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-68aba8c5eadea9fb01e2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7221a10e3a0d24de1b8dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-113b6bab04cdb66d3298View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-9800000000-046de981f419adc8bbadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9100000000-2133116eb76d7891b484View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6d6a94e2a639e8d29f4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-7900000000-143c62b4e7c1214ff28bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-6c6eaf9d0737b4773713View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e08e28580fdc6ecfa269View in MoNA
ChemSpider ID7627
ChEMBL IDCHEMBL1608674
KEGG Compound IDNot Available
Pubchem Compound ID7915
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31241
CRC / DFC (Dictionary of Food Compounds) IDCVH43-I:CVH43-I
EAFUS ID1907
Dr. Duke IDISOPROPYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020281
SuperScent IDNot Available
Wikipedia IDIsopropyl_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
hepatotoxic50908 A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.DUKE
irritantDUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chemical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).