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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:28 UTC
Update Date2019-07-23 06:32:45 UTC
HMDB IDHMDB0040579
Secondary Accession Numbers
  • HMDB40579
Metabolite Identification
Common NameIsopropyl formate
DescriptionIsopropyl formate, also known as fema 2944 or HCOOCH(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 formate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl formate is a cocoa, ethereal, and solvent tasting compound. Outside of the human body, Isopropyl formate has been detected, but not quantified in, several different foods, such as alcoholic beverages, coffee and coffee products, fruits, and mushrooms. This could make isopropyl formate a potential biomarker for the consumption of these foods.
Structure
Data?1563863565
Synonyms
ValueSource
Isopropyl formic acidGenerator
1-Methylethyl formateHMDB
FEMA 2944HMDB
Formic acid 1-methylethyl esterHMDB
Formic acid isopropyl esterHMDB
Formic acid, 1-methylethyl esterHMDB
Formic acid, 2-propyl esterHMDB
Formic acid, isopropyl esterHMDB
HCOOCH(CH3)2HMDB
Isopropyl methanoateHMDB
Methylethyl formateHMDB
Propan-2-yl formic acidGenerator
Isopropyl formateMeSH
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Namepropan-2-yl formate
Traditional Nameisopropyl formate
CAS Registry Number625-55-8
SMILES
CC(C)OC=O
InChI Identifier
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
InChI KeyRMOUBSOVHSONPZ-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

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-80 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility20.7 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility108 g/LALOGPS
logP0.84ALOGPS
logP0.65ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.09 m³·mol⁻¹ChemAxon
Polarizability9.13 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)splash10-0007-9000000000-0968ec9561e5c96369e0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-f684de40bfbe24a368edSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-0968ec9561e5c96369e0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-f684de40bfbe24a368edSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-fdd8d5ee0e0d7c175f8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-95d6612fe87c2d93f6d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4d2a2d7c5930ca5fa2d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-898ba70e57094d7f0385Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0b7de0111ed7fa8da800Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-e2e5df98f65e33e7dee4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-3bc394acbbb54866d6a3Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020361
KNApSAcK IDNot Available
Chemspider ID11755
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12257
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .