Showing metabocard for Dodecanol (BMDB0011626)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:21:56 UTC
Update Date2020-04-22 15:45:39 UTC
BMDB IDBMDB0011626
Secondary Accession Numbers
  • BMDB11626
Metabolite Identification
Common NameDodecanol
DescriptionDodecanol, also known as dodecyl alcohol or lauryl alcohol, 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, dodecanol is considered to be a fatty alcohol lipid molecule. Dodecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
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 Weight186.3342
Monoisotopic Molecular Weight186.198365454
IUPAC Namedodecan-1-ol
Traditional Name1-dodecanol
CAS Registry Number112-53-8
SMILES
CCCCCCCCCCCCO
InChI Identifier
InChI=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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point24 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityInsolubleNot Available
LogP5.13HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
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 RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011626
DrugBank IDDB06894
Phenol Explorer Compound IDNot Available
FooDB IDFDB030246
KNApSAcK IDC00030152
Chemspider ID7901
KEGG Compound IDC02277
BioCyc IDCPD-7867
BiGG IDNot Available
Wikipedia LinkDodecanol
METLIN IDNot Available
PubChem Compound8193
PDB IDNot Available
ChEBI ID28878
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available