Record Information
Version1.0
Creation date2010-04-08 22:14:58 UTC
Update date2018-05-29 01:46:16 UTC
Primary IDFDB020361
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl formate
DescriptionPropan-2-yl formate, also known as Propan-2-yl formate or propan-2-yl formate, 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). Propan-2-yl formate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Propan-2-yl formate is a cocoa, ethereal, and solvent. Propan-2-yl 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 propan-2-yl formate a potential biomarker for the consumption of these foods.
CAS Number625-55-8
Structure
Thumb
Synonyms
SynonymSource
Propan-2-yl 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
Isopropyl formateMeSH
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8O2
IUPAC namepropan-2-yl formate
InChI IdentifierInChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
InChI KeyRMOUBSOVHSONPZ-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC=O
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-80 oC
Boiling PointBp 67.5-68°DFC
Experimental Water Solubility20.7 mg/mL at 25 oCWAKITA,K et al. (1986)
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)splash10-0007-9000000000-0968ec9561e5c96369e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-f684de40bfbe24a368edView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-0968ec9561e5c96369e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-f684de40bfbe24a368edView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-fdd8d5ee0e0d7c175f8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-95d6612fe87c2d93f6d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4d2a2d7c5930ca5fa2d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-898ba70e57094d7f0385View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0b7de0111ed7fa8da800View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-e2e5df98f65e33e7dee4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-3bc394acbbb54866d6a3View in MoNA
ChemSpider ID11755
ChEMBL IDCHEMBL3184082
KEGG Compound IDNot Available
Pubchem Compound ID12257
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40579
CRC / DFC (Dictionary of Food Compounds) IDDFP10-N:MQD12-B
EAFUS ID1918
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020301
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
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.
solvent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference