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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:51 UTC
Update Date2023-02-21 17:20:11 UTC
HMDB IDHMDB0031247
Secondary Accession Numbers
  • HMDB31247
Metabolite Identification
Common Name2-Methylpropyl formate
Description2-Methylpropyl 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). 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 (Malus pumila), and pineapples (Ananas comosus). This could make 2-methylpropyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylpropyl formate.
Structure
Thumb
Synonyms
ValueSource
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
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Name2-methylpropyl formate
Traditional Nameisobutyl formate
CAS Registry Number542-55-2
SMILES
CC(C)COC=O
InChI Identifier
InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
InChI KeyAVMSWPWPYJVYKY-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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-95 °CNot Available
Boiling Point97.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.2 mg/mL at 25 °CNot Available
LogP1.240 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB003276
KNApSAcK IDNot Available
Chemspider ID10492
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10957
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015121
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.. .