Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2020-02-24 19:10:43 UTC
Primary IDFDB003276
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl formate
Description2-Methylpropyl formate, also known as iso-butyl formate or isobutyl methanoate, 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). 2-Methylpropyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methylpropyl formate is a sweet, chemical, and ether tasting compound. 2-Methylpropyl formate has been detected, but not quantified in, a few different foods, such as alcoholic beverages, apples, and pineapples. This could make 2-methylpropyl formate a potential biomarker for the consumption of these foods.
CAS Number542-55-2
Structure
Thumb
Synonyms
SynonymSource
2-Methylpropyl formic acidGenerator
2-Methyl-1-propyl formateHMDB
2-Methylpropyl formate, 9ciHMDB
FEMA 2197HMDB
Formic acid, 2-methylpropyl esterHMDB
Formic acid, isobutyl esterHMDB
Iso-butyl formateHMDB
Isobutyl formateHMDB
Isobutyl formate, 8ciHMDB
Isobutyl methanoateHMDB
Isobutyl methanoteHMDB
Isobutylester kyseliny mravenciHMDB
Tetryl formateHMDB
2-Methylpropyl formate, 9CIdb_source
Isobutyl formate [UN2393] [Flammable liquid]biospider
Isobutyl formate, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility24.8 g/LALOGPS
logP1.46ALOGPS
logP1.12ChemAxon
logS-0.61ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.67 m³·mol⁻¹ChemAxon
Polarizability11.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2
IUPAC name2-methylpropyl formate
InChI IdentifierInChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
InChI KeyAVMSWPWPYJVYKY-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC=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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 PointFp -95°DFC
Boiling PointBp 98.2°DFC
Experimental Water Solubility10.2 mg/mL at 25 oCSUZUKI,T (1991)
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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ff8a8eb246694d1e9366JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-20bd4fc945c5dd133050JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ff8a8eb246694d1e9366JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-20bd4fc945c5dd133050JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-c424237d53b37bf6286cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-9800000000-bee875b52879e0f16c43JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-27f62a6293c1f00cb5f1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-822a33af183060d4991eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-eef00b101ae7b19f3933JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9700000000-0f9d07472d895025d482JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-db7fcc50fd95a6ce2eebJSpectraViewer
ChemSpider ID10492
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10957
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31247
CRC / DFC (Dictionary of Food Compounds) IDCVJ89-K:CVK08-Q
EAFUS ID1868
Dr. Duke IDISOBUTYL-FORMATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015121
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
sweet
  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.
ether
  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.
Files
MSDSNot Available
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).