Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:58 UTC
Update date2018-05-28 23:27:02 UTC
Primary IDFDB010136
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePrenyl formate
DescriptionIt is used as a food additive .
CAS Number68480-28-4
Structure
Thumb
Synonyms
SynonymSource
3-Methylbut-2-en-1-yl formic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-formateHMDB
2-Buten-1-ol, 3-methyl-, formateHMDB
3-Methyl-2-butenyl formateHMDB
Formic acid, 3-methyl-2-butenyl esterHMDB
Predicted Properties
PropertyValueSource
Water Solubility15.9 g/LALOGPS
logP1.5ALOGPS
logP1.24ChemAxon
logS-0.86ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.04 m³·mol⁻¹ChemAxon
Polarizability12.52 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10O2
IUPAC name3-methylbut-2-en-1-yl formate
InChI IdentifierInChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3
InChI KeyZCROFVOAWLRGFY-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCOC=O
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9000000000-3ebaca677d9024a3e1f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9600000000-4d1fdddccec8c940399dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-1f7934e3b8c0da1ced8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-751fdebb2b3e8e571a81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-1f33ddb6193b90aaedaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9400000000-d2c5d9087448906de6f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d409ddbbafa59f71b160View in MoNA
ChemSpider ID99097
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID110373
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32490
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3158
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1049541
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.
rum
  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