Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2015-07-20 21:40:02 UTC
Primary IDFDB001363
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl propionate
DescriptionFlavouring ingredient
CAS Number637-78-5
Structure
Thumb
Synonyms
SynonymSource
Isopropyl propionic acidGenerator
1-Methylethyl propanoateHMDB
C2H5C(O)OCH(CH3)2HMDB
FEMA 2959HMDB
Iso-propyl N-propionateHMDB
Iso-propyl propanoateHMDB
Isopropyl ester OF propanoic acidHMDB
Isopropyl propanoateHMDB
Propanoic acid, 1-methylethyl esterHMDB
Propionic acid isopropyl esterHMDB
Propionic acid, isopropyl esterHMDB
Propan-2-yl propanoic acidGenerator
Iso-propyl n-propionatebiospider
Isopropyl ester of propanoic acidbiospider
Isopropyl propionatedb_source
Isopropyl propionate [UN2409] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility13 g/LALOGPS
logP1.73ALOGPS
logP1.4ChemAxon
logS-0.95ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.21 m³·mol⁻¹ChemAxon
Polarizability12.93 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC namepropan-2-yl propanoate
InChI IdentifierInChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChI KeyIJMWOMHMDSDKGK-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC(C)C
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointNot Available
Boiling PointBp750 109-111°DFC
Experimental Water Solubility5.95 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
Densityd0 0.89DFC
Refractive Indexn20D 1.3872DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-cd6b579eab50988149daView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0ec33489edf6c767e239View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-9000000000-c215e1594aaa04bcc5abView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-1b0dedc2fda09e192985View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-cd6b579eab50988149daView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0ec33489edf6c767e239View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-9000000000-c215e1594aaa04bcc5abView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-1b0dedc2fda09e192985View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-54d3411dcf0dde67a7e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-9600000000-96a60e3fa6f4e4775f9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvi-9000000000-4975e9a476db459943dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c100ed5d7872f1fde88fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-6900000000-20f6e272a7466eb7ecc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-dc000dbbb3c0cdfd48caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-7bff246c0b54cb6846bcView in MoNA
ChemSpider ID11992
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12508
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30056
CRC / DFC (Dictionary of Food Compounds) IDDFP47-D:BZR38-Z
EAFUS ID1935
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004511
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
fruity
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference