Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:40 UTC
Update date2015-07-20 21:51:23 UTC
Primary IDFDB003139
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10-Undecenal
DescriptionFound in coriander leaf (Coriandrum sativum). Perfumery and flavouring ingredient
CAS Number112-45-8
Structure
Thumb
Synonyms
SynonymSource
1-Undecen-10-alHMDB
10-HendecenalHMDB
10-Undecen-1-alHMDB
10-Undecenyl aldehydeHMDB
10-UndecylenealdehydeHMDB
10-Undecylenic aldehydeHMDB
Aldehyde C-11, undecylenicHMDB
C-11 Aldehyde, undecylenicHMDB
FEMA 3095HMDB
N-Undecylenic aldehydeHMDB
N-UNDECYLENIC aldehyde (10-1)HMDB
Undec-10-en-1-alHMDB
Undec-10-en-alHMDB
Undec-10-enalHMDB
UndecylenaldehydeHMDB
Undecylene aldehydeHMDB
Undecylenic aldehydeHMDB
N-undecylenic aldehydebiospider
n-UNDECYLENIC ALDEHYDE (10-1)biospider
undec-10-en-albiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP4.44ALOGPS
logP3.57ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability21.83 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O
IUPAC nameundec-10-enal
InChI IdentifierInChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
InChI KeyOFHHDSQXFXLTKC-UHFFFAOYSA-N
Isomeric SMILESC=CCCCCCCCCC=O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
Classification
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.51%; H 11.98%; O 9.51%DFC
Melting PointNot Available
Boiling PointBp10 101-103°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 Indexn21D 1.4464DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05ox-9000000000-b6e70773800029ee6739View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05mo-9000000000-b85716e58a562f12a6f5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05ox-9000000000-b6e70773800029ee6739View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05mo-9000000000-b85716e58a562f12a6f5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00m4-9200000000-ab0984dac7876a76dd46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-2a99899f28f5481014cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-7900000000-0653524a87edf4aabf27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-fe48c1ce79eabe313f9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-129c5d05ce6e6fe72adeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-fb5fc1f608068b00aed6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-057b92ad526d1caf7291View in MoNA
ChemSpider ID7895
ChEMBL IDCHEMBL3185269
KEGG Compound IDNot Available
Pubchem Compound ID8187
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31128
CRC / DFC (Dictionary of Food Compounds) IDCRL96-S:CRL96-S
EAFUS ID3803
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1000331
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
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  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.
mandarin
  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.
soapy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  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