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Showing Compound alpha-Terpinyl butanoate (FDB008758)

Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2015-07-20 22:25:54 UTC
Primary IDFDB008758
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Terpinyl butanoate
DescriptionFlavouring agent
CAS Number2153-28-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl butanoic acidGenerator
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butanoateHMDB
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrateHMDB
4-Terpinenyl ester OF N-butanoic acidHMDB
a-Terpineol butanoateHMDB
alpha -Terpinyl butyrateHMDB
alpha -Terpinyl ester OF N-butanoic acidHMDB
alpha-Terpinyl butyrateHMDB
Butyric acid, p-menth-1-en-8-yl esterHMDB
FEMA 3049HMDB
p-Menth-1-en-8-yl butyrateHMDB
Terpinyl butyrateHMDB
Terpinyl N-butyrateHMDB
α-Terpinyl butyratebiospider
α-Terpinyl ester of n-butanoic acidbiospider
4-Terpinenyl ester of n-butanoic acidbiospider
alpha-Terpinyl butanoatemanual
Terpinyl n-butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP4.58ALOGPS
logP3.76ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.84 m³·mol⁻¹ChemAxon
Polarizability27.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H24O2
IUPAC name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
InChI IdentifierInChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
InChI KeyLWKWNIYBQLKBMQ-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OC(C)(C)C1CCC(C)=CC1
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
Melting PointNot Available
Boiling PointBp 246°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.94DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0077-9200000000-eecaa99639f37fe503c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6690000000-18e23954f646056bc38cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ia-9400000000-1e77ea2b2a80ba65c88bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9200000000-33074324188a95cea216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2590000000-7f5a2adfdf0ea3438861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-5930000000-7fe8a6ba8e4a4ed2874fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-7900000000-e886894ff9529f13e593View in MoNA
ChemSpider ID502793
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID578423
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32053
CRC / DFC (Dictionary of Food Compounds) IDJQJ06-Z:DVY19-X
EAFUS ID3613
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034831
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
sour
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rosemary
  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.
balsam
  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