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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:14:33 UTC
Update Date2019-07-23 06:30:24 UTC
HMDB IDHMDB0039710
Secondary Accession Numbers
  • HMDB39710
Metabolite Identification
Common Name1-Acetylcyclohexyl acetate
Description1-Acetylcyclohexyl acetate, also known as 1-acetoxy-1-acetylcyclohexane or fema 3701, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Acetylcyclohexyl acetate is a sweet, floral, and fruity tasting compound. Outside of the human body,.
Structure
Data?1563863424
Synonyms
ValueSource
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
Chemical FormulaC10H16O3
Average Molecular Weight184.2322
Monoisotopic Molecular Weight184.109944378
IUPAC Name1-acetylcyclohexyl acetate
Traditional Name1-acetylcyclohexyl acetate
CAS Registry Number52789-73-8
SMILES
CC(=O)OC1(CCCCC1)C(C)=O
InChI Identifier
InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3
InChI KeyGIFAYASOTQVRTG-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-92a7faaf2cd59cbaaa2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c15ec0c387524e35ef35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-3900000000-919c00f6c4260fd27b8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-38f76acebbf5f3525ef3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-1900000000-95facd965058ef8372fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-5900000000-502badb62c5339ba6734Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9300000000-61dc86bbabb43ba3a852Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019345
KNApSAcK IDNot Available
Chemspider ID55864
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62017
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .