ISOPROPYL ACETATE (CED0011097)

Record Information
Version1.0
Creation Date2016-05-19 02:11:10 UTC
Update Date2026-08-22 20:02:06 UTC
Accession NumberCHEM006199
Identification
Common NameISOPROPYL ACETATE
ClassSmall Molecule
Description
Isopropyl acetate is an organic compound with the formula C5H10O2 and an average molecular weight of 102.13 g/mol. ISOPROPYL ACETATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, the compound serves as a solvent, a fragrance, and a flavouring and nutrient. The substance is present in polyethylene terephthalate, while its presence in superabsorbent polymer remains inconclusive. It is found in or released from 41 recorded sources. Within the category of household cleaning and consumer products, it is associated with bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. In food, food processing and cookware, it is linked to food contact materials, food preservation, the preparation of malt, fermentation processes for beer, and the preparation of wine or sparkling wine. Its presence is also recorded in building and construction materials such as roofs, floors, tents or canopies, and sunshades awnings or outside screens. Additionally, it is found in drinking water and indoor air. In electrical and electronic equipment, it is associated with antennas, auxiliary devices, contacts, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials. Recorded exposure routes for isopropyl acetate include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
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 Mass102.132 g/mol
Monoisotopic Mass102.068 g/mol
CAS Registry Number108-21-4
IUPAC Namepropan-2-yl acetate
Traditional Nameisopropyl acetate
SMILESCC(C)OC(C)=O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0006-9000000000-a998f74f45633babc275Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-3c1bf63a96986c62713aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-87cf6b7c267ef6f5a0e6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-cd0710af23181a83e352Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-cdf84450d15ce5ef480aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-68aba8c5eadea9fb01e2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-7221a10e3a0d24de1b8dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-a998f74f45633babc275Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-3c1bf63a96986c62713aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-87cf6b7c267ef6f5a0e6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-cd0710af23181a83e352Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-cdf84450d15ce5ef480aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-68aba8c5eadea9fb01e2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-7221a10e3a0d24de1b8dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9000000000-113b6bab04cdb66d3298Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w29-9800000000-046de981f419adc8bbadNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9100000000-2133116eb76d7891b484Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-6d6a94e2a639e8d29f4dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-7900000000-143c62b4e7c1214ff28bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9300000000-6c6eaf9d0737b4773713Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-e08e28580fdc6ecfa269Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-c01bbbf5bed889264ddbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-fd69c25a70412d31a329Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-8c7870feacab06b46e42Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-b0a688957648a4f0e0cdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-0178e54ba67e9ff9a53bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-1bb226f7855b9ee59a1fNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3102.0Log mg/kg[1700:5500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)578.653
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)454.639
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)158.112
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)189.874
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)64.4592
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)1468.0
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)173.993
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)2278.02
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2528.78
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)2381.87
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)3016.66
Click to view 3D structureArabinose 5-phosphate isomerase KdsDQ5NGP7Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)Predicted (SEA)1.24559
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)77.5378
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)3290.69
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)6.61718
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3849.41
Click to view 3D structure6-phosphogluconate dehydrogenase, decarboxylatingP00349Ovis ariesPredicted (SEA)2.64687
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)3167.37
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)4017.33
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)3957.7
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)5181.64
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)3731.55
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)13.3122
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)3058.38
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7492.21
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031241
FooDB IDFDB003268
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsopropyl acetate
Chemspider ID7627
ChEBI ID1132558
PubChem Compound ID7915
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.