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Farnesal (FDB014515)

Record Information
Version1.0
Creation date2010-04-08 22:11:19 UTC
Update date2020-09-17 15:40:08 UTC
Primary IDFDB014515
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFarnesal
Description2-trans,6-trans-Farnesal, also known as (2E,6E)-farnesal, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, 2-trans,6-trans-farnesal is considered to be an isoprenoid lipid molecule. 2-trans,6-trans-Farnesal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number502-67-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.033 g/LALOGPS
logP5.56ALOGPS
logP4.32ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.93 m³·mol⁻¹ChemAxon
Polarizability28.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O
IUPAC name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
InChI IdentifierInChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChI KeyYHRUHBBTQZKMEX-YFVJMOTDSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CC\C(C)=C\C=O
Average Molecular Weight220.356
Monoisotopic Molecular Weight220.182715393
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
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.76%; H 10.98%; O 7.26%DFC
Melting PointNot Available
Boiling PointBp14 172-174°DFC
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-MSFarnesal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0aor-8910000000-6fceeb69758d37e309bbSpectrum
Predicted GC-MSFarnesal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-00di-0390000000-657f36e374ebb8808c272020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-00di-2890000000-0a4f6e8585575dafa1702020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0229-4950000000-acdd7ffcb4da681051582020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-082a-5930000000-088e02c561f9f53fe0692020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-06dj-6910000000-91730b247cc0357897212020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-066r-9800000000-8cf27cc5267f4a6dccf72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-066r-9400000000-5e04261f084a43d235142020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-066r-9300000000-f67fbf94ceed5805fbe12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-066u-9200000000-293d7522c83886695e8a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 25V, positivesplash10-0ar3-9200000000-8de0a5fa9189611331e02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, positivesplash10-05r3-9200000000-7e87afdfd792674d87432020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0w2a-1940000000-2be454cf4cc48f7299622020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0aor-0900000000-fb6da0f873a8f2e261412020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-05fu-4900000000-8ed2edbc1c823be73a312020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0006-9100000000-044eb012cbedaa2529022020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0a4i-2900000000-99939a6cb8c8c0fb61c22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-004i-9000000000-316664545979ac5fe84e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0002-1900000000-752a111bf98f3c3e77bd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-014i-0900000000-8d5a34c76bb03428a6912020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1790000000-d6fa26be28ef2eaf429d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-6920000000-98f532df8055b5d696152016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9200000000-1d5460348e4d5315c0782016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-ae58f757cade812b61002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0290000000-f1633db79a7dcddca9c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ffx-5920000000-d8b1e1fb795bd6d4f4612016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC03461
Pubchem Compound ID5280598
Pubchem Substance IDNot Available
ChEBI ID15894
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJXF41-J:JRN35-I
EAFUS ID1332
Dr. Duke IDFARNESAL
BIGG IDNot Available
KNApSAcK IDC00035091
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1044051
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 / Bioactivities
DescriptorIDDefinitionReference
juvabionalDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).