Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-27 17:08:18 UTC
Primary IDFDB003051
Secondary Accession Numbers
  • FDB029765
Chemical Information
FooDB NameCetyl alcohol
Description1-Hexadecanol, also known as cetyl alcohol or 1-cetanol, 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. Thus, 1-hexadecanol is considered to be a fatty alcohol lipid molecule. 1-Hexadecanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanol is a potentially toxic compound.
CAS Number36653-82-4
Structure
Thumb
Synonyms
SynonymSource
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
Adol 52NFHMDB
Cethyl alcoholbiospider
Cetyl alcohol, USANdb_source
Epal 16NFHMDB
FEMA 2554db_source
Loxanol kHMDB
Loxanol k extraHMDB
Loxanwachs skHMDB
Loxiol vpg 1743HMDB
SSD rpHMDB
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
Chemical FormulaC16H34O
IUPAC namehexadecan-1-ol
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
Isomeric SMILESCCCCCCCCCCCCCCCCO
Average Molecular Weight242.4406
Monoisotopic Molecular Weight242.26096571
Classification
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
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 stateSolid
Physical DescriptionNot Available
Mass CompositionC 79.27%; H 14.13%; O 6.60%DFC
Melting PointMp 50°DFC
Boiling PointBp12 178-182°DFC
Experimental Water Solubility4.12e-05 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logPNot Available
Experimental pKa16.2
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0f72-7931000000-00a8faa3fd4f0c38a405View in MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0f6t-9531000000-0dc2948d10d835886750View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-1be6f87af09f0bc4339fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-83f0c3f9a7d1a2d70b83View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a59-9100000000-51d2315e018d6ebbe25dView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f72-7931000000-00a8faa3fd4f0c38a405View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f6t-9531000000-0dc2948d10d835886750View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f72-9821000000-ee82a405e4a854526b64View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvl-7910000000-c4f032970214d082f3cfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-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 AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID2581
ChEMBL IDCHEMBL706
KEGG Compound IDC00823
Pubchem Compound ID2682
Pubchem Substance IDNot Available
ChEBI ID16125
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03424
CRC / DFC (Dictionary of Food Compounds) IDCQD42-E:CQD42-E
EAFUS ID594
Dr. Duke IDHEXADECAN-1-OL|HEXADECANOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDPL3
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID36653-82-4
GoodScent IDrw1026181
SuperScent IDNot Available
Wikipedia ID1-Hexadecanol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
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
Pathways
NameSMPDB LinkKEGG Link
Plasmalogen SynthesisSMP00479 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
wax
  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
flower
  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
waxy
  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.
Files
MSDSshow
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).