Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2019-11-27 17:07:55 UTC
Primary IDFDB002917
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Undecanol
Description1-Undecanol, also known as N-undecyl alcohol or undecan-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. Thus, 1-undecanol is considered to be a fatty alcohol lipid molecule. 1-Undecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number112-42-5
Structure
Thumb
Synonyms
SynonymSource
Hendecanoic alcoholChEBI
N-Hendecylenic alcoholChEBI
N-Undecyl alcoholChEBI
Undecan-1-olChEBI
Undecyl alcoholChEBI
1-HendecanolHMDB
1-Undecyl alcoholHMDB
Alcohol c-11HMDB
Alcohol C11HMDB
C11 AlcoholHMDB
Decyl carbinolHMDB
Dlcohol c-11 undecylicHMDB
Fatty alcohol(C11)HMDB
HendecanolHMDB
Hendecyl alcoholHMDB
N-Undecan-1-olHMDB
N-UndecanolHMDB
Neodol 1HMDB
Neoflex 11HMDB
Pri-N-undecyl alcoholHMDB
Tip-nipHMDB
UMQHMDB
UNAHMDB
Undecanol-(1)HMDB
11-Undecanolactonebiospider
Alcohol, undecylbiospider
C11 alcoholbiospider
FEMA 3097db_source
N-hendecylenic alcoholbiospider
n-Undecan-1-olbiospider
N-undecanolbiospider
N-undecyl alcoholbiospider
Pri-n-undecyl alcoholbiospider
Undecylic alcoholdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.83ALOGPS
logP3.92ChemAxon
logS-4.2ALOGPS
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
Refractivity54.34 m³·mol⁻¹ChemAxon
Polarizability23.74 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H24O
IUPAC nameundecan-1-ol
InChI IdentifierInChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
InChI KeyKJIOQYGWTQBHNH-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCO
Average Molecular Weight172.3077
Monoisotopic Molecular Weight172.18271539
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.68%; H 14.04%; O 9.29%DFC
Melting PointMp 19° (16.5°)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
Densityd234 0.83DFC
Refractive Indexn23D 1.4392DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-7e5203a4c36f0f292fbfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-a674e00407a29d9f0246View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-20374066c5383835f838View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-7e5203a4c36f0f292fbfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-a674e00407a29d9f0246View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-20374066c5383835f838View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01w1-9300000000-637e09ce634220d50bc6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9310000000-6b216fc35c8f2a25e9c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-8ebeeb6969498275eaccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-7c23974882f2ff7bf9b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-9777b968953b0fa7040cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-b09a5b215289c958a646View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-e1392129917c2f794c33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-30f040bbc0f5cc2adcf3View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a4908a99a95a5a1b998bView in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7892
ChEMBL IDNot Available
KEGG Compound IDC13823
Pubchem Compound ID8184
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13113
CRC / DFC (Dictionary of Food Compounds) IDCPF40-F:CPF40-F
EAFUS ID3812
Dr. Duke IDUNDECANOL
BIGG IDNot Available
KNApSAcK IDC00019556
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-42-5
GoodScent IDrw1022111
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
Enzymes
NameGene NameUniProt ID
Fatty acyl-CoA reductase 2FAR2Q96K12
Acyl-CoA wax alcohol acyltransferase 2AWAT2Q6E213
Fatty acyl-CoA reductase 1FAR1Q8WVX9
Acyl-CoA wax alcohol acyltransferase 1AWAT1Q58HT5
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mandarin
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  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.
rose
  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.
clean clothes
  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.
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).