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Showing Compound 1-Acetylcyclohexyl acetate (FDB019345)

Record Information
Version1.0
Creation date2010-04-08 22:14:17 UTC
Update date2015-07-21 06:35:04 UTC
Primary IDFDB019345
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Acetylcyclohexyl acetate
Description1-Acetylcyclohexyl acetate belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). 1-Acetylcyclohexyl acetate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 1-Acetylcyclohexyl acetate.
CAS Number52789-73-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Acetylcyclohexyl acetic acidGenerator
1-(1-(Acetyloxy)cyclohexyl)-ethanoneHMDB
1-(1-(Acetyloxy)cyclohexyl)ethanoneHMDB
1-Acetoxy-1-acetylcyclohexaneHMDB
1-Acetoxycyclohexyl methyl ketoneHMDB
1-Hydroxycyclohexyl methyl ketone acetateHMDB
1-[1-(Acetyloxy)-1-cyclohexyl]ethanone, 9ciHMDB
FEMA 3701HMDB
Ketone, 1-hydroxycyclohexyl methyl, acetateHMDB
Methyl 1-acetoxycyclohexyl ketoneHMDB
1-[1-(Acetyloxy)-1-cyclohexyl]ethanone, 9CIdb_source
1-Acetylcyclohexyl acetatedb_source
1-hydroxycyclohexyl Methyl Ketone Acetatebiospider
Ethanone, 1-(1-(acetyloxy)cyclohexyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.13 g/LALOGPS
logP1.44ALOGPS
logP1.76ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)17.9ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.1 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O3
IUPAC name1-acetylcyclohexyl acetate
InChI IdentifierInChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3
InChI KeyGIFAYASOTQVRTG-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1(CCCCC1)C(C)=O
Average Molecular Weight184.2322
Monoisotopic Molecular Weight184.109944378
Classification
Description Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-acyloxy ketones
Alternative Parents
Substituents
  • Alpha-acyloxy ketone
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.19%; H 8.75%; O 26.05%DFC
Melting PointNot Available
Boiling PointBp2 105° (Kugelrohr)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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Acetylcyclohexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-92a7faaf2cd59cbaaa2aSpectrum
Predicted GC-MS1-Acetylcyclohexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Acetylcyclohexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c15ec0c387524e35ef352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-3900000000-919c00f6c4260fd27b8b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-38f76acebbf5f3525ef32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-1900000000-95facd965058ef8372fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-5900000000-502badb62c5339ba67342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9300000000-61dc86bbabb43ba3a8522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0036-6900000000-e1fdf51126bd6a5e56492021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9100000000-307bde0693ccbca68bef2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9300000000-cd0e39ab301f4410d12e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05i0-8900000000-8e67474bfa30430803d22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-7c3c24e81afa0cb4d20b2021-09-25View Spectrum
NMRNot Available
ChemSpider ID55864
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62017
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39710
CRC / DFC (Dictionary of Food Compounds) IDLWO15-M:LWV92-Q
EAFUS ID2230
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037491
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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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