Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2019-11-26 03:07:01 UTC
Primary IDFDB012547
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pentanone
DescriptionIsolated from soya oil (Glycine max), pineapple and a few other plant sources Pentan-2-one or methyl propyl ketone is a colorless liquid ketone with an odor resembling that of acetone. Its formula is C5H10O. It is sometimes used in very small amounts as a flavoring food additive. Two other ketones, 3-pentanone and methyl isopropyl ketone are isomers of 2-pentanone. 2-Pentanone is found in many foods, some of which are pear, apple, pineapple, and fats and oils.
CAS Number107-87-9
Structure
Thumb
Synonyms
SynonymSource
Ethyl acetonebiospider
Ethylacetonebiospider
FEMA 2842db_source
Methyl n-propyl ketonebiospider
Methyl propyl ketonedb_source
Methyl propyl ketone [UN1249] [Flammable liquid]biospider
Methyl-n-propyl ketonebiospider
Methyl-propyl-cetonebiospider
Methylpropyl ketonebiospider
Metylopropyloketonbiospider
MPKbiospider
n-C3H7COCH3biospider
N-propyl methyl ketonebiospider
PENTAN-2-ONEbiospider
Pentanonebiospider
Pentanone-2biospider
Propyl methyl ketonebiospider
Predicted PropertiesNot Available
Chemical FormulaC5H10O
IUPAC name
InChI IdentifierInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChI KeyXNLICIUVMPYHGG-UHFFFAOYSA-N
Isomeric SMILESCCCC(C)=O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting Point-76.9 oC
Boiling PointBp 102°DFC
Experimental Water Solubility43 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.91HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1515 0.81DFC
Refractive Indexn20D 1.3895DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID7607
ChEMBL IDCHEMBL45345
KEGG Compound IDC01949
Pubchem Compound ID7895
Pubchem Substance IDNot Available
ChEBI ID16472
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34235
CRC / DFC (Dictionary of Food Compounds) IDHHW52-Q:HHW52-Q
EAFUS ID2900
Dr. Duke IDPENTAN-2-ONE|METHYL-N-PROPYL-KETONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDPNH
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID107-87-9
GoodScent IDrw1009121
SuperScent ID7895
Wikipedia ID2-Pentanone
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
ether
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
potato
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
alcohol
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fishy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  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.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).