Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2015-07-20 21:50:17 UTC
Primary IDFDB003008
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10-Undecen-1-ol
DescriptionFlavouring ingredient
CAS Number112-43-6
Structure
Thumb
Synonyms
SynonymSource
1-Undecen-11-olChEBI
10-UndecenolChEBI
10-Undecylen-1-olChEBI
11-Hydroxy-1-undeceneChEBI
Omega-undecenyl alcoholChEBI
Omega-undecylenyl alcohoChEBI
Undec-10-enolChEBI
Undecylenic alcoholChEBI
Undecylenyl alcoholChEBI
.omega.-undecenyl alcoholHMDB
10-Undecene-1-olHMDB
C-11 AlcoholHMDB
Laquo omegaraquo -undecenyl alcoholHMDB
Laquo omegaraquo -undecylenyl alcoholHMDB
Undecen-1-olHMDB
«omega»-undecenyl alcoholbiospider
«omega»-undecylenyl alcoholbiospider
undecen-1-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.58ALOGPS
logP3.61ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.39 m³·mol⁻¹ChemAxon
Polarizability22.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O
IUPAC nameundec-10-en-1-ol
InChI IdentifierInChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2
InChI KeyGIEMHYCMBGELGY-UHFFFAOYSA-N
Isomeric SMILESOCCCCCCCCCC=C
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 77.58%; H 13.02%; O 9.40%DFC
Melting PointFp -2°DFC
Boiling PointBp6 123-125°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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l6-9300000000-b7d3ec33da9caf49f514View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9600000000-62d4fa558b9fbac2944fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0900000000-f053627f943ba37068e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-084c6f588d925edb8124View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-96f71f556e33471b49a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-c591fd0dbfc384c4237cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-9f611fd6ab58a607dffbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6y-9500000000-3e9fa18801f163cfa186View in MoNA
ChemSpider ID7893
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8185
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31016
CRC / DFC (Dictionary of Food Compounds) IDCPX57-B:CPX57-B
EAFUS ID3807
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007081
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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.
ozone
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference