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Showing Compound Citronellyl acetate (FDB013410)

Record Information
Version1.0
Creation date2010-04-08 22:10:42 UTC
Update date2019-11-27 17:24:15 UTC
Primary IDFDB013410
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl acetate
DescriptionCitronellyl 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.
CAS Number150-84-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Citronellyl acetic acidGenerator
(+)-beta-Citronellol acetateHMDB
(+)-R-Citronellol acetateHMDB
(R)-(+)-beta-Citronellol acetateHMDB
(R)-3,7-Dimethyloct-6-enyl acetateHMDB
3,7-Dimethyl-acetate(R)-6-octen-1-olHMDB
6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-biospider
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
Polarizability24.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC name(3R)-3,7-dimethyloct-6-en-1-yl acetate
InChI IdentifierInChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1
InChI KeyJOZKFWLRHCDGJA-LLVKDONJSA-N
Isomeric SMILESC[C@@H](CCOC(C)=O)CCC=C(C)C
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
Classification
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling Point115 oC at 1.00E+01 mm Hg
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9400000000-acc4ce165ff72491ef4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8e70c057db6a0a81c8ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-7900000000-362e2a5ce267864d59e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-637b894db5a309c02deaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-2bfca3de0eaa640e14d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-aa25f940c0aadb8a59e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-56d6c53f5fbdbe4c9a81View in MoNA
ChemSpider ID5140836
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6708682
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34844
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:HWY11-O
EAFUS ID697
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
rose
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
dust
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference