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
DescriptionFound in brandy, rum, beer, and vinegar. It is used in fruit flavouring.
CAS Number542-55-2
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1-propyl formatebiospider
2-Methylpropyl formate, 9CIdb_source
FEMA 2197db_source
Formic acid, 2-methylpropyl esterbiospider
Formic acid, isobutyl esterbiospider
Iso-butyl formatebiospider
Isobutyl formatebiospider
Isobutyl formate [UN2393] [Flammable liquid]biospider
Isobutyl formate, 8CIdb_source
Isobutyl methanoatebiospider
Isobutyl methanotebiospider
Isobutylester kyseliny mravencibiospider
Tetryl formatedb_source
Predicted PropertiesNot Available
Chemical FormulaC5H10O2
IUPAC name
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
ClassificationNot classified
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
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
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).