trans,trans-Farnesyl acetate (CHEM019400)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:04:53 UTC
Update Date2016-11-09 01:15:59 UTC
Accession NumberCHEM019400
Identification
Common Nametrans,trans-Farnesyl acetate
ClassSmall Molecule
DescriptionFlavouring compound [Flavornet]
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Farnesyl acetic acidGenerator
2-trans-6-trans-Farnesyl acetic acidHMDB
(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl acetateHMDB
(2E,6E)-Farnesyl acetateHMDB
(e,e)-Farnesyl acetateHMDB
2-trans-6-trans-Farnesyl acetateHMDB
Acetic acid (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl esterHMDB
Acetic acid (2E,6E)-farnesyl esterHMDB
Acetic acid farnesyl esterHMDB
all-trans-Farnesyl acetateHMDB
trans,trans-Farnesol acetateHMDB
trans,trans-Farnesyl acetateHMDB
trans-2-trans-6-Farnesyl acetateHMDB
1-Acetoxy-3,7,11-trimethyl-2,6,10-dodecatrieneHMDB
3,7,11-Trimethyl-2,6,10-dodecatrienyl acetateHMDB
Farnesol acetateHMDB
Farnesylacetic acid, (e,e)-isomerHMDB
Farnesylacetic acidHMDB
FarnesylacetateHMDB
Chemical FormulaC17H28O2
Average Molecular Mass264.409 g/mol
Monoisotopic Mass264.209 g/mol
CAS Registry Number4128-17-0
IUPAC Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
Traditional Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
SMILES[H]\C(CC\C(C)=C(/[H])COC(C)=O)=C(\C)CCC=C(C)C
InChI IdentifierInChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
InChI KeyZGIGZINMAOQWLX-NCZFFCEISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty alcohol ester
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP5.67ALOGPS
logP4.6ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity84.14 m³·mol⁻¹ChemAxon
Polarizability32.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-1390000000-544966511594fa9b83c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-5950000000-38b02de88337a4caa3b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lk9-9500000000-ea087ec7b687151c343fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4090000000-888b26730a0a02a8e184Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9030000000-eb86da7a12f9f1f77168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-522fc1302742afe8b589Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06di-2950000000-a47d983af62f859b8044Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac1-5900000000-b86681cff7ddd1ecad61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9300000000-9c2d8636fcc0b0e83190Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9020000000-98e574867ba8a275d968Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-10ce90895f77c934cb4cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0240268
FooDB IDFDB029768
Phenol Explorer IDNot Available
KNApSAcK IDC00030247
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID554014
ChEBI IDNot Available
PubChem Compound ID638500
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. The aroma of blueberries