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Showing Compound Allyl cyclohexylacetate (FDB020381)

Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2015-07-21 06:45:15 UTC
Primary IDFDB020381
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl cyclohexylacetate
DescriptionAllyl cyclohexylacetate 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). Allyl cyclohexylacetate is a sweet, apricot, and fruity tasting compound. Based on a literature review very few articles have been published on Allyl cyclohexylacetate.
CAS Number4728-82-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Allyl cyclohexylacetic acidGenerator
1,3,4-Thiadiazol-2-amineHMDB
1,3,4-Thiadiazole, 2-aminoHMDB
1,3,4-Thiadiazole-2-ylamineHMDB
2-amino-1,3,4-ThiadiazoleHMDB
2-amino-1-Thia-3,4-diazoleHMDB
2-AminothiadiazoleHMDB
a-TdaHMDB
ADTAHMDB
AminothiadazoleHMDB
AminothiadiazoleHMDB
ATDAHMDB
FEMA 2023HMDB
Prop-2-en-1-yl 2-cyclohexylacetic acidGenerator
1,3,4-Thiadiazole, 2-amino-biospider
2-Amino-1-thia-3,4-diazolebiospider
2-Amino-1,3,4-thiadiazolebiospider
A-tdabiospider
Allyl cyclohexylacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.56ALOGPS
logP2.96ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.35 m³·mol⁻¹ChemAxon
Polarizability21.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18O2
IUPAC nameprop-2-en-1-yl 2-cyclohexylacetate
InChI IdentifierInChI=1S/C11H18O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2,10H,1,3-9H2
InChI KeyUECFOOSFSUDPOR-UHFFFAOYSA-N
Isomeric SMILESC=CCOC(=O)CC1CCCCC1
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.49%; H 9.95%; O 17.56%DFC
Melting PointNot Available
Boiling PointBp1 66°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 Indexn20D 1.4574DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAllyl cyclohexylacetate, non-derivatized, GC-MS Spectrumsplash10-0k96-9100000000-a884ffab5fd7582cb8c7Spectrum
GC-MSAllyl cyclohexylacetate, non-derivatized, GC-MS Spectrumsplash10-0k96-9100000000-a884ffab5fd7582cb8c7Spectrum
Predicted GC-MSAllyl cyclohexylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-9200000000-ece326d9be65535755dcSpectrum
Predicted GC-MSAllyl cyclohexylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-6900000000-89b1ce2221d5c2ef018b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-7c8b416888098d169f1b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-835c8455d546dddcc2122016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-2900000000-08c229149fa84f6493c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-5900000000-229db056ab376fc6112a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05a7-9300000000-00f68cab18fda3e4f4892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9400000000-7947a66bdc1f6ed5e51a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9200000000-1c7893db359ff95d615b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-055b-9100000000-d7971e4b3830aaa5f0fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-915b5d957110a3fb33e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9800000000-1aef540128726b26f8972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-bab1bdd4b5f30f0134ea2021-09-22View Spectrum
NMRNot Available
ChemSpider ID10774173
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22034852
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40595
CRC / DFC (Dictionary of Food Compounds) IDCZB80-P:MRW70-P
EAFUS ID98
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002541
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.
ripe
  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.
pineapple
  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.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  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