LAURYL ALCOHOL (CHEM006270)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:11:54 UTC
Update Date2016-10-28 10:02:21 UTC
Accession NumberCHEM006270
Identification
Common NameLAURYL ALCOHOL
ClassSmall Molecule
DescriptionDodecanol is a saturated 12-carbon Dodecanol obtained from coconut oil fatty acids. It has a floral odor and is used in detergents, lubricating oils, and pharmaceuticals. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)
Contaminant Sources
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC12H26O
Average Molecular Mass186.334 g/mol
Monoisotopic Mass186.198 g/mol
CAS Registry Number112-53-8
IUPAC Namedodecan-1-ol
Traditional Name1-dodecanol
SMILESCCCCCCCCCCCCO
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-0265898e793080c75dbbSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f77-8940000000-2abf487d7e89251137efSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-0265898e793080c75dbbSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f77-8940000000-2abf487d7e89251137efSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06sd-9400000000-0681b7adc8cc9fd058b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9410000000-3be1f4eaef8864e62784Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-b353a8cde4c2b9472454Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-d1156f91488d7ad62702Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-faaf592e90d4e5256809Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-1df3af150cb911210846Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-672c4115ccf8141edd0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-9800000000-241b553367aa990c7d8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-8beace172044857b5184Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-ecedb7c9fabda3f671c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-9700000000-6b6d1aed073a3e1bf755Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-059i-9200000000-549932eca7a6f43070b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-db132380640001bc6d9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-eed549326da02bf14f6eSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB06894
HMDB IDHMDB0011626
FooDB IDFDB030246
Phenol Explorer IDNot Available
KNApSAcK IDC00030152
BiGG IDNot Available
BioCyc IDCPD-7867
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDodecanol
Chemspider ID7901
ChEBI ID28878
PubChem Compound ID8193
Kegg Compound IDC02277
YMDB IDYMDB15915
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. The lipid handbook with CD-ROM
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21485271
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=7812439