Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2018-05-28 23:37:41 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
Methyl propyl ketoneChEBI
Ethyl acetoneHMDB
EthylacetoneHMDB
FEMA 2842HMDB
Methyl N-propyl ketoneHMDB
Methyl-N-propyl ketoneHMDB
Methyl-propyl-cetoneHMDB
Methylpropyl ketoneHMDB
MetylopropyloketonHMDB
MPKHMDB
N-C3H7COCH3HMDB
N-Propyl methyl ketoneHMDB
PENTAN-2-oneHMDB
PentanoneHMDB
Pentanone-2HMDB
Propyl methyl ketoneHMDB
2-PentanoneChEBI
Methyl n-propyl ketonebiospider
Methyl propyl ketone [UN1249] [Flammable liquid]biospider
Methyl-n-propyl ketonebiospider
n-C3H7COCH3biospider
N-propyl methyl ketonebiospider
PENTAN-2-ONEbiospider
Predicted Properties
PropertyValueSource
Water Solubility29.5 g/LALOGPS
logP0.87ALOGPS
logP1.25ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)19.65ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.42 m³·mol⁻¹ChemAxon
Polarizability10.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O
IUPAC namepentan-2-one
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
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
Spectrum TypeDescriptionSplash Key
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
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).