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Identification
YMDB IDYMDB01657
NameCitronellyl acetate
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description(±)-Citronellyl acetate, also known as b-citronellol acetic acid or cephrol acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol (±)-Citronellyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • -Citronellyl acetate
  • 1-Acetoxy-3,7-dimethyloct-6-ene
  • 2-Octen-8-ol, 2, 6-dimethyl-, acetate
  • 2-Octen-8-ol, 2,6-dimethyl-, acetate
  • 3,7-Dimethyl-6-octen-1-yl acetate
  • 3,7-Dimethyl-6-octenyl acetate
  • 6-Octen-1-ol, 3,7-dimethyl-, acetate
  • ACETATE ION
  • Acetic acid, 3,7-dimethyl-6-octen-1-yl ester
  • Acetic acid, citronellyl ester
  • acetic acid, ion(1-)
  • Acetic acid, rhodinyl ester
  • Azetat
  • beta-Citronellol, acetate
  • beta-Citronellyl acetate
  • Cephreine
  • CH3-COO(-)
  • Citronellol acetate
  • CitronellyI acetate
  • Cytronellyl acetate
  • Ethanoat
  • ethanoate
  • MeCO2 anion
  • Natural rhodinol, acetylated
  • beta-Citronellol acetate
  • b-Citronellol acetate
  • b-Citronellol acetic acid
  • beta-Citronellol acetic acid
  • Β-citronellol acetate
  • Β-citronellol acetic acid
  • b-Citronellyl acetate
  • b-Citronellyl acetic acid
  • beta-Citronellyl acetic acid
  • Β-citronellyl acetate
  • Β-citronellyl acetic acid
  • 3,7-Dimethyl-6-octen-1-yl acetic acid
  • (±)-citronellyl acetic acid
  • (+/-)-citronellyl acetate
  • 3,7-Dimethyl-6-octen-1-ol acetate
  • 3,7-Dimethyl-6-octen-1-yl ethanoate
  • 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
  • 6-Octen-L-ol, 3,7-dimethyl-, acetate
  • Cephrol acetate
  • DL-Citronellol acetate
  • FEMA 2311
  • Citronellyl acetate, (S)-isomer
  • Citronellyl acetic acid
CAS number150-84-5
WeightAverage: 198.3019
Monoisotopic: 198.161979948
InChI KeyJOZKFWLRHCDGJA-UHFFFAOYSA-N
InChIInChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
IUPAC Name3,7-dimethyloct-6-en-1-yl acetate
Traditional IUPAC Namecitronellyl acetate
Chemical FormulaC12H22O2
SMILESCC(CCOC(C)=O)CCC=C(C)C
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP4.13ALOGPS
logP3.19ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.64 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID70478
HMDB IDHMDB0034160
Pubchem Compound ID9017
Kegg IDC12298
ChemSpider ID8667
FOODB IDFDB012446
Wikipedia IDNot Available
BioCyc IDNot Available