Record Information
Version1.0
Creation date2011-09-26 22:56:13 UTC
Update date2015-07-21 07:01:01 UTC
Primary IDFDB029768
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-trans-6-trans-farnesyl acetate
DescriptionFarnesyl acetate, also known as farnesylacetic acid, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Farnesyl acetate.
CAS Number4128-17-0
Structure
Thumb
Synonyms
SynonymSource
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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H28O2
IUPAC name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
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
Isomeric SMILES[H]\C(CC\C(C)=C(/[H])COC(C)=O)=C(\C)CCC=C(C)C
Average Molecular Weight264.409
Monoisotopic Molecular Weight264.208930142
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MS2-trans-6-trans-farnesyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-trans-6-trans-farnesyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-1390000000-544966511594fa9b83c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-5950000000-38b02de88337a4caa3b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lk9-9500000000-ea087ec7b687151c343fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4090000000-888b26730a0a02a8e184Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9030000000-eb86da7a12f9f1f77168Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-522fc1302742afe8b589Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06di-2950000000-a47d983af62f859b8044Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac1-5900000000-b86681cff7ddd1ecad61Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9300000000-9c2d8636fcc0b0e83190Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9020000000-98e574867ba8a275d968Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-10ce90895f77c934cb4cSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID4128-17-0
GoodScent IDrw1290091
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
oil
  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
wax
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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