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1-Hexadecanol (CHEM003819)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2014-09-11 05:19:47 UTC
Update Date2016-10-28 10:02:03 UTC
Accession NumberCHEM003819
Identification
Common Name1-Hexadecanol
ClassSmall Molecule
DescriptionCetyl alcohol, also known as 1-hexadecanol and palmityl alcohol, is a solid organic compound and a member of the alcohol class of compounds. Its chemical formula is CH3(CH2)15OH. At room temperature, cetyl alcohol takes the form of a waxy white solid or flakes. It belongs to the group of fatty alcohols. With the demise of commercial whaling, cetyl alcohol is no longer primarily produced from whale oil, but instead either as an end-product of the petroleum industry, or produced from vegetable oils such as palm oil and coconut oil. Production of cetyl alcohol from palm oil gives rise to one of its alternative names, palmityl alcohol.
Contaminant Sources
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-CetanolChEBI
1-Hexadecyl alcoholChEBI
16-HexadecanolChEBI
CetanolChEBI
Cetyl alcoholChEBI
CetylalkoholChEBI
HexadecanolChEBI
N-1-HexadecanolChEBI
N-Hexadecyl alcoholChEBI
Palmityl alcoholChEBI
1-Hexadecyl alcHMDB
1-HexanedecanolHMDB
1-HydroxyhexadecaneHMDB
AdolHMDB
Adol 52HMDB
Adol 52 NFHMDB
Adol 52nfHMDB
Adol 54HMDB
Alcohol C-16HMDB
Aldol 54HMDB
Alfol 16HMDB
Atalco CHMDB
C16 AlcoholHMDB
Cachalot C-50HMDB
Cachalot C-50 NFHMDB
Cachalot C-51HMDB
Cachalot C-52HMDB
Ceraphyl icaHMDB
CetaffineHMDB
CetalHMDB
Cetalol caHMDB
Cetostearyl alcoholHMDB
Cetyl alcohol NFHMDB
Cetylic alcoholHMDB
CetylolHMDB
Crodacol CHMDB
Crodacol C70HMDB
Crodacol C95NFHMDB
Crodacol-casHMDB
Crodacol-catHMDB
Cyclal cetyl alcoholHMDB
Dehydag wax 16HMDB
Dytol F-11HMDB
Elfacos CHMDB
Epal 16nfHMDB
EthalHMDB
EtholHMDB
Eutanol g16HMDB
Exxal 16HMDB
Fancol caHMDB
Fatty alcoholHMDB
Hexadecan-1-olHMDB
Hexadecanol NFHMDB
Hexadecyl alcoholHMDB
HyfatolHMDB
Hyfatol 16HMDB
Isocetyl alcoholHMDB
IsohexadecanolHMDB
Isohexadecyl alcoholHMDB
Lanette 16HMDB
Lanol CHMDB
Lipocol CHMDB
Lorol 24HMDB
Lorol C16HMDB
LorolL 24HMDB
Loxanol KHMDB
Loxanol K extraHMDB
Loxanwachs SKHMDB
Loxiol VPG 1743HMDB
Michel xo-150-16HMDB
Myristyl alcoholHMDB
N-Cetyl alcoholHMDB
N-Hexadecan-1-olHMDB
N-HexadecanolHMDB
Normal primary hexadecyl alcoholHMDB
Philcohol 1600HMDB
Product 308HMDB
Rita caHMDB
Siponol CCHMDB
Siponol wax-aHMDB
SSDHMDB
SSD RPHMDB
Cetyl alcohol, 14C-labeledHMDB
Cetyl alcohol, aluminum saltHMDB
1-HexadecanolChEBI
Chemical FormulaC16H34O
Average Molecular Mass242.441 g/mol
Monoisotopic Mass242.261 g/mol
CAS Registry Number36653-82-4
IUPAC Namehexadecan-1-ol
Traditional Namecetyl alcohol
SMILESCCCCCCCCCCCCCCCCO
InChI IdentifierInChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChI KeyBXWNKGSJHAJOGX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain 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
OriginExogenous
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue Locations
  • Fibroblasts
Pathways
NameSMPDB LinkKEGG Link
Plasmalogen SynthesisSMP00479 Not Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point49.3 °C
Boiling PointNot Available
Solubility1.34e-05 mg/mL at 25 °C
Predicted Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP7.17ALOGPS
logP6.14ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.35 m³·mol⁻¹ChemAxon
Polarizability34.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)splash10-0f72-7931000000-00a8faa3fd4f0c38a405View in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0f6t-9531000000-0dc2948d10d835886750View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0bvl-7910000000-c4f032970214d082f3cfView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4l-9000000000-1be6f87af09f0bc4339fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a59-9100000000-51d2315e018d6ebbe25dView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0f72-7931000000-00a8faa3fd4f0c38a405View in MoNA
GC-MSGC-MS Spectrum - GC-MSsplash10-0f6t-9531000000-0dc2948d10d835886750View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0f72-9821000000-ee82a405e4a854526b64View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-00di-9640000000-6df3de611756e2218c31View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0udi-0910000000-b74545433556690d2c46View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0udi-0900000000-7aab213ad736e774476cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0udi-0900000000-55a8272e13510c85c06aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0a4l-9000000000-a4776db6cf6d30dfb50eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , Positivesplash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-HX-100) , Positivesplash10-0a59-9100000000-7ca85869bfef10e335f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0190000000-b08f970abae4433e0d8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-5690000000-d0c4cde89f48e5218c95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9500000000-455427a3ee7620a41403View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-3fdb1b4b343c7ad295bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-a848ffe1f9f31e21601cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vp-9740000000-15fb3da54ceed633096bView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a5c-9000000000-f3299e52ea0593788e37View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB09494
HMDB IDHMDB0003424
FooDB IDFDB003051
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-348
METLIN ID6927
PDB IDNot Available
Wikipedia LinkCetyl_Alcohol
Chemspider ID2581
ChEBI ID16125
PubChem Compound ID2682
Kegg Compound IDC00823
YMDB IDNot Available
ECMDB IDM2MDB005484
References
Synthesis ReferenceMihalovici, Ar.; Bors, G. Preparation of cetyl alcohol. Curierul Farmaceutic (1938), 8(No. 6), 1-9.
MSDSLink
General References
1. Mihalovici, Ar.; Bors, G. Preparation of cetyl alcohol. Curierul Farmaceutic (1938), 8(No. 6), 1-9.
2. Mihalovici, Ar.; Bors, G. Preparation of cetyl alcohol. Curierul Farmaceutic (1938), 8(No. 6), 1-9.
3. Rizzo WB, Craft DA: Sjogren-Larsson syndrome: accumulation of free fatty alcohols in cultured fibroblasts and plasma. J Lipid Res. 2000 Jul;41(7):1077-81.
4. Hargrove JL, Greenspan P, Hartle DK: Nutritional significance and metabolism of very long chain fatty alcohols and acids from dietary waxes. Exp Biol Med (Maywood). 2004 Mar;229(3):215-26.
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=10884288
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=12676987
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20429444
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=31901073
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=8733635