Record Information
Version1.0
Creation date2010-04-08 22:05:48 UTC
Update date2015-07-20 21:55:15 UTC
Primary IDFDB003429
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexylethyl acetate
DescriptionFlavouring ingredient
CAS Number21722-83-8
Structure
Thumb
Synonyms
SynonymSource
2-Cyclohexylethyl acetic acidGenerator
Acetic acid, cyclohexylethyl esterHMDB
Cyclohexane ethyl acetateHMDB
Cyclohexaneethanol acetateHMDB
Cyclohexaneethanol, 1-acetateHMDB
Cyclohexaneethanol, acetateHMDB
Cyclohexaneethyl acetateHMDB
Ethylcyclohexyl acetateHMDB
FEMA 2348HMDB
Hexahydrophenethyl acetateHMDB
Hexahydrophenyl ethyl acetateHMDB
2-Cyclohexylethyl acetateHMDB
Cyclohexylethyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.067 g/LALOGPS
logP3.34ALOGPS
logP2.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.84 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O2
IUPAC name2-cyclohexylethyl acetate
InChI IdentifierInChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChI KeyNOTFZGFABLVTIG-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCC1CCCCC1
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBp15 104°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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lu-9000000000-4ee0e254163cd90a6c03View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lu-9000000000-4ee0e254163cd90a6c03View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-5ee2605c2a3905ec3e46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-41e85b4b3bdee5936a09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-acac507f91bca2717ce5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-9f5a3450e6e034866306View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-e3cf04a9cf8bab72c950View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-edb1440d1f9654233ea5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-8aa4151cc3166a8b0541View in MoNA
ChemSpider ID28550
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID30771
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31362
CRC / DFC (Dictionary of Food Compounds) IDCYD34-H:CYF31-O
EAFUS ID791
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016511
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
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plant
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference