Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2018-05-28 23:39:30 UTC
Primary IDFDB012825
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexyl butanoate
DescriptionIt is used in food flavouring.
CAS Number1551-44-6
Structure
Thumb
Synonyms
SynonymSource
Cyclohexyl butanoic acidGenerator
Butanoic acid, cyclohexyl esterHMDB
Butyric acid, cyclohexyl esterHMDB
Cyclohexanol butanoateHMDB
Cyclohexanyl butyrateHMDB
Cyclohexyl butyrateHMDB
Cyclohexyl N-butyrateHMDB
Cyclohexyl-N-butyrateHMDB
FEMA 2351HMDB
N-Butyric acid cyclohexyl esterHMDB
Cyclohexyl butanoatedb_source
Cyclohexyl n-butyratebiospider
Cyclohexyl-n-butyratebiospider
N-butyric acid cyclohexyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.04ALOGPS
logP2.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.65 m³·mol⁻¹ChemAxon
Polarizability20.2 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O2
IUPAC namecyclohexyl butanoate
InChI IdentifierInChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
InChI KeyVZHUBBUZNIULNM-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OC1CCCCC1
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
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
  • 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 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBp 212°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.95DFC
Refractive Indexn25D 1.4423DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-008l-9000000000-d3da9d578d4b3ffd657fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-007x-9000000000-14210e7987483ed12284View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-008i-9000000000-b7e7f9b829c5922b3648View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-008l-9000000000-d3da9d578d4b3ffd657fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-007x-9000000000-14210e7987483ed12284View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-008i-9000000000-b7e7f9b829c5922b3648View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-008c-9100000000-c0e7bade1cfd4dd14b00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-3b913848df0857420d2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ul0-9300000000-4dfab225507f3e06e23bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-1ecc2ac1e5181b2becc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-6900000000-5b325ffc81704930d0e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9200000000-0c8fc855eef68f61625eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-cb1a6cc7f8d42dd837d6View in MoNA
ChemSpider ID213165
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID243783
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34427
CRC / DFC (Dictionary of Food Compounds) IDCXZ69-U:HLY84-N
EAFUS ID798
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017411
SuperScent ID243783
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
apple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference