Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2015-07-21 06:41:25 UTC
Primary IDFDB019991
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Terpinyl isovalerate
DescriptionFlavouring ingredient
CAS Number1142-85-4
Structure
Thumb
Synonyms
SynonymSource
Terpenyl isovaleric acidGenerator
alpha -Terpenyl isovalerateHMDB
alpha -Terpinyl isopentanoateHMDB
alpha-Terpinyl isovalerateHMDB
FEMA 3054HMDB
Isovaleric acid, p-menth-1-en-8-yl esterHMDB
N-Terpinenyl ester OF isopentanoic acidHMDB
p-Menth-1-en-8-yl 3-methylbutanoateHMDB
p-Menth-1-en-8-yl 3-methylbutyrateHMDB
p-Menth-1-en-8-yl beta-methylbutyrateHMDB
p-Menth-1-en-8-yl isopentanoateHMDB
p-Menth-1-en-8-yl isovalerateHMDB
Terpinyl iso-valerateHMDB
Terpinyl isopentanoateHMDB
Terpinyl isovalerateHMDB
Terpinyl isovalerianateHMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoic acidGenerator
α-Terpenyl isovaleratebiospider
α-Terpinyl isopentanoatebiospider
Terpenyl isovaleratedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.033 g/LALOGPS
logP4.9ALOGPS
logP4.05ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.39 m³·mol⁻¹ChemAxon
Polarizability28.91 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H26O2
IUPAC name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3
InChI KeyXRADSECIALQFFY-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OC(C)(C)C1CCC(C)=CC1
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
Description belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 76.75%; H 10.47%; O 12.78%DFC
Melting PointNot Available
Boiling PointBp 248°DFC
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, Positivesplash10-052v-9300000000-c39d5095f4468178f896View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7690000000-01f632881061c9e7bfc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052v-9300000000-0753b84ae7b60cb22f4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-df4a8badc0cc511b3be7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2590000000-4b9afcc6adcd82f0c40cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4920000000-d725a7a4b1cb7d2f794cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-8900000000-3e5099ebb17ee2d0aa8eView in MoNA
ChemSpider ID509295
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID585911
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40273
CRC / DFC (Dictionary of Food Compounds) IDJQJ06-Z:MHO37-E
EAFUS ID3617
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034871
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.
pine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
olibanum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
incense
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  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