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Showing Compound trans-2-trans-4-Heptadien-1-ol (FDB009544)

Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2019-11-26 03:03:28 UTC
Primary IDFDB009544
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans-2-trans-4-Heptadien-1-ol
Descriptiontrans-2-trans-4-Heptadien-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on trans-2-trans-4-Heptadien-1-ol.
CAS Number33467-79-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2E,4E)-2,4-Heptadien-1-olHMDB
(2E,4E)-Hepta-2,4-dien-1-olHMDB
(e,e)-2,4-Heptadien-1-olHMDB
2,4-Heptadien-1-olMeSH
(2E,4Z)-2,4-Heptadien-1-olMeSH
(E,E)-2,4-Heptadien-1-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility4.35 g/LALOGPS
logP2.18ALOGPS
logP1.57ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.02 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O
IUPAC name(2E,4E)-hepta-2,4-dien-1-ol
InChI IdentifierInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+
InChI KeyMDRZSADXFOPYOC-VNKDHWASSA-N
Isomeric SMILESCC\C=C\C=C\CO
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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
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-MStrans-2-trans-4-Heptadien-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02c6-9000000000-6b4e0eb563cb5a6558cdSpectrum
Predicted GC-MStrans-2-trans-4-Heptadien-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0109-9300000000-ee995ff1ffc5a13ee281Spectrum
Predicted GC-MStrans-2-trans-4-Heptadien-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MStrans-2-trans-4-Heptadien-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-9600000000-71f7cca5791a06318d672017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-d5c292a6254f039cd3ff2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy3-9000000000-bbb6ffa965f6e829159c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-a900048da08273b570d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9800000000-eb7fe761905a74d32c0b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-96d70843a0b3830997802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-a105ee6764fb999b93812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-0aab6199d9cce0c047fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-9000000000-2dcce2e2e84555a1cefe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-9000000000-44c228a615b0bc3b1bf12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-4244af9b4cb4b21a53072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-e0ae79ac4cf75823ee392021-09-22View Spectrum
NMRNot Available
ChemSpider ID4518903
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367391
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32301
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1568
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025571
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  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