Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:13 UTC
Primary IDFDB015051
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,4E)-Decadien-1-ol
DescriptionFound in blackcurrant buds, malt, peach and Chinese pear. Food flavouring ingredient
CAS Number18409-21-7
Structure
Thumb
Synonyms
SynonymSource
(e,e)-2,4-Decadien-1-olHMDB
(e,e)-2,4-DecadienolHMDB
FEMA 3911HMDB
trans,trans-2,4-DecadienolHMDB
trans-2,4-DecadienolHMDB
trans-2-trans-4-DecadienolHMDB
(2E,4E)-2,4-Decadien-1-olbiospider
(E,E)-2,4-Decadien-1-olbiospider
(E,E)-2,4-Decadienolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.81ALOGPS
logP2.9ChemAxon
logS-3ALOGPS
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 Count6ChemAxon
Refractivity51.82 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O
IUPAC name(2E,4E)-deca-2,4-dien-1-ol
InChI IdentifierInChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3/b7-6+,9-8+
InChI KeyNUBWFSDCZULDCI-BLHCBFLLSA-N
Isomeric SMILESCCCCC\C=C\C=C\CO
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp10 112°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd234 0.86DFC
Refractive Indexn23D 1.4857DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056v-9300000000-e2ad5112398fcf5bf1ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05i9-9400000000-a8fccb58e43ca0b9211aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-187cbd0c981b9a6e36d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-8900000000-d9cc91be573ee60bfc3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-23f977f08ed9a2fc41bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-60fa949fd388e189e6feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-f6f821bbe4cbe4b05ea9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-7447086822504aa52e68View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362696
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJXX93-M:JXY96-U
EAFUS ID827
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1615981
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
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  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