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Showing Compound 1-dodecanol (FDB030246)

Record Information
Version1.0
Creation date2015-05-07 18:53:23 UTC
Update date2019-11-26 03:21:40 UTC
Primary IDFDB030246
Secondary Accession Numbers
  • FDB003933
  • FDB012483
Chemical Information
FooDB Name1-dodecanol
DescriptionDodecanol, also known as dodecyl alcohol or lorol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, dodecanol is considered to be a fatty alcohol lipid molecule. Dodecanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dodecanol can be synthesized from dodecane. Dodecanol can also be synthesized into lauryl palmitoleate and dodecyl palmitate. Dodecanol can be found in a number of food items such as watermelon, quince, prickly pear, and brassicas, which makes dodecanol a potential biomarker for the consumption of these food products. Dodecanol can be found primarily in feces and saliva. Dodecanol exists in all eukaryotes, ranging from yeast to humans. Dodecanol (systematically named dodecan-1-ol) is an organic compound with the chemical formula CH3(CH2)10CH2OH (also written as C 12H 26O). It is tasteless, colourless solid with a floral smell. It is classified as a fatty alcohol .
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-DodecanolChEBI
1-HydroxydodecaneChEBI
Dodecyl alcoholChEBI
DodecylalcoholChEBI
Lauroyl alcoholChEBI
Lauryl alcoholChEBI
N-Dodecan-1-olChEBI
N-Lauryl alcoholChEBI
Undecyl carbinolChEBI
1-Dodecanol (acd/name 4.0)HMDB
1-Dodecyl alcoholHMDB
Alcohol C-12HMDB
Alfol 12HMDB
CO-1214S1-DodecanolHMDB
Dodecan-1-olHMDB
Dodecanol-1HMDB
Duodecyl alcoholHMDB
Dytol J-68HMDB
Epal 12HMDB
Exxal 12HMDB
Fatty alcoholHMDB
HydroxydodecaneHMDB
Karukoru 20HMDB
Lauric alcoholHMDB
Laurinic alcoholHMDB
Lauryl 24HMDB
Lipocol LHMDB
LorolHMDB
Lorol 11HMDB
Lorol 5HMDB
Lorol 7HMDB
Lorol C12HMDB
Lorol C12-C14HMDB
Lorol C8-C10 specialHMDB
Lorol specialHMDB
N-DodecanolHMDB
N-Dodecyl alcoholHMDB
Philcohol 1200HMDB
PisolHMDB
Sipol L12HMDB
Siponol 25HMDB
Siponol L5HMDB
Alcohol, laurylHMDB
Alcohol, N-dodecylHMDB
N Dodecyl alcoholHMDB
1 DodecanolHMDB
Alcohol, dodecylHMDB
DodecanolMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP5.36ALOGPS
logP4.36ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.94 m³·mol⁻¹ChemAxon
Polarizability25.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H26O
IUPAC namedodecan-1-ol
InChI IdentifierInChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChI KeyLQZZUXJYWNFBMV-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCO
Average Molecular Weight186.3342
Monoisotopic Molecular Weight186.198365454
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

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDodecan-1-al, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-0265898e793080c75dbbSpectrum
GC-MSDodecan-1-al, non-derivatized, GC-MS Spectrumsplash10-0f77-8940000000-2abf487d7e89251137efSpectrum
GC-MSDodecan-1-al, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-0265898e793080c75dbbSpectrum
GC-MSDodecan-1-al, non-derivatized, GC-MS Spectrumsplash10-0f77-8940000000-2abf487d7e89251137efSpectrum
Predicted GC-MSDodecan-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06sd-9400000000-0681b7adc8cc9fd058b2Spectrum
Predicted GC-MSDodecan-1-al, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9410000000-3be1f4eaef8864e62784Spectrum
Predicted GC-MSDodecan-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-b353a8cde4c2b94724542015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-d1156f91488d7ad627022015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-faaf592e90d4e52568092015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-1df3af150cb9112108462015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-672c4115ccf8141edd0e2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-9800000000-241b553367aa990c7d8a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-8beace172044857b51842021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-ecedb7c9fabda3f671c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-9700000000-6b6d1aed073a3e1bf7552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-059i-9200000000-549932eca7a6f43070b92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-db132380640001bc6d9a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-eed549326da02bf14f6e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference