Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:42 UTC
Update date2018-05-28 19:18:26 UTC
Primary IDFDB013424
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-2-Undecen-1-ol
DescriptionFound in coriander leaf [Goodscents]
CAS Number37617-03-1
Structure
Thumb
Synonyms
SynonymSource
2-Undecen-1-olbiospider
E-2-Undecen-1-olbiospider
trans-Undec-2-en-1-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.67ALOGPS
logP3.71ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.3 m³·mol⁻¹ChemAxon
Polarizability22.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O
IUPAC name(2E)-undec-2-en-1-ol
InChI IdentifierInChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+
InChI KeySKBIQKQBLQHOSU-MDZDMXLPSA-N
Isomeric SMILESCCCCCCCC\C=C\CO
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.58%; H 13.02%; O 9.40%DFC
Melting PointNot Available
Boiling PointBp1 98°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, Positivesplash10-05fs-9100000000-36007415e6bba7c5e1bfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9400000000-1f188d625e744e03b00dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0900000000-9f9cfa5374bffe87474cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-6900000000-60abd25b5eb71588cfd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-112476126a8fd3959d87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-b4d023399be1d8a19d0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-97716f44e3077dbbc247View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9600000000-fbe51821fb51d56aff79View in MoNA
ChemSpider ID4517104
ChEMBL IDCHEMBL2228467
KEGG Compound IDNot Available
Pubchem Compound ID5365004
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34856
CRC / DFC (Dictionary of Food Compounds) IDHYO01-B:HYW44-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1420041
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference