Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2015-07-20 23:32:07 UTC
Primary IDFDB016738
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl tiglate
DescriptionFlavouring ingredient
CAS Number1733-25-1
Structure
Thumb
Synonyms
SynonymSource
Isopropyl tiglic acidGenerator
(e)-1-Methylethyl 2-methyl-2-butenoateHMDB
2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (e)- (9ci)HMDB
2-Methyl-1-isopropyl ester(e)-2-butenoic acidHMDB
2-Methyl-1-methylethyl ester(2E)-2-butenoic acidHMDB
2-Methyl-1-methylethyl ester(e)-2-butenoic acidHMDB
2-Methyl-propyl ester(e)-2-butenoicacidHMDB
2-Methyl1-isopropyl ester (e)-2-butenoic acidHMDB
3-Methyl,2-butenoic acid,isopropyl esterHMDB
3-Methyl-2-butenoic acid, isopropyl esterHMDB
FEMA 3229HMDB
Isopropyl (2E)-2-methyl-2-butenoateHMDB
Isopropyl 2-methyl-2-butenoateHMDB
Isopropyl 2-methylcrotonateHMDB
Isopropyl 3-methyl-2-butenoateHMDB
Isopropyl alpha -methyl crotonateHMDB
Isopropyl alpha-methyl crotonateHMDB
Isopropyl alpha-methylcrotonateHMDB
IsopropyltiglateHMDB
Tiglic acid isopropyl esterHMDB
(E)-1-Methylethyl 2-methyl-2-butenoatebiospider
1-Methylethyl 2-methyl-2-butenoate, (E)-biospider
2-Butenoic acid, 2-methyl-, 1-isopropyl ester, (E)-biospider
2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)-biospider
2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)-biospider
2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)- (9CI)biospider
2-Butenoic acid, 2-methyl, 1-isopropyl ester (E)-biospider
2-Butenoicacid, 2-methyl-, propyl ester, (E)-biospider
2-Methyl-1-methylethyl ester(2e)-2-butenoic acidHMDB
Isopropyl α-methyl crotonatebiospider
Isopropyl tiglatedb_source
Predicted Properties
PropertyValueSource
Water Solubility3.11 g/LALOGPS
logP2.64ALOGPS
logP2.47ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.26 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O2
IUPAC namepropan-2-yl (2Z)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5-
InChI KeyVUPBIVVRPJDWNW-ALCCZGGFSA-N
Isomeric SMILESC\C=C(\C)C(=O)OC(C)C
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
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, Positivesplash10-0536-9000000000-7327aedb6b28a923f18cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-341b66f9956ba01bc2a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kcu-9300000000-2c5267d77b6f220b6bffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-893abdb8aee38228c699View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-17a13be25d4060584ef8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9700000000-eb6cd9f59c62abecfadaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1d30968b735cb54974bfView in MoNA
ChemSpider ID4938109
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6432902
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37624
CRC / DFC (Dictionary of Food Compounds) IDBHB40-W:KSY07-W
EAFUS ID1937
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035621
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.
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  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