Showing Compound Hexacosan-1-ol (FDB001482)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:59 UTC

Update date

2019-11-26 02:56:31 UTC

Primary ID

FDB001482

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexacosan-1-ol

Description

Hexacosan-1-ol, also known as 1-hexacosanol or hexacosyl alcohol, 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, hexacosan-1-ol is considered to be a fatty alcohol lipid molecule. Hexacosan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hexacosan-1-ol can be synthesized from hexacosane. Hexacosan-1-ol can also be synthesized into 24-methylhexacosan-1-ol. Hexacosan-1-ol can be found in a number of food items such as brussel sprouts, broccoli, lemon grass, and lettuce, which makes hexacosan-1-ol a potential biomarker for the consumption of these food products. Hexacosan-1-ol is a saturated primary fatty alcohol with a carbon chain length of 26 that is a white waxy solid at room temperature. It is freely soluble in chloroform and insoluble in water. It occurs naturally in the epicuticular wax and plant cuticle of many plant species .

CAS Number

506-52-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	9.98	ALOGPS
logP	10.59	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	123.36 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C26H54O

IUPAC name

hexacosan-1-ol

InChI Identifier

InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3

InChI Key

IRHTZOCLLONTOC-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCO

Average Molecular Weight

382.7064

Monoisotopic Molecular Weight

382.41746635

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:28415 )
fatty alcohol 26:0 (CHEBI:28415 )
Fatty alcohols (LMFA05000002 )
a long-chain alcohol (CPD-7871 )
a primary alcohol (CPD-7871 )
a fatty alcohol (CPD-7871 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	80 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9100000000-3f275c82fbecc0e0fe33	2015-03-01	View Spectrum
Predicted GC-MS	Hexacosan-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ugl-3950000000-f8487223a9e02f1306d3	Spectrum
Predicted GC-MS	Hexacosan-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexacosan-1-ol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexacosan-1-ol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-0009000000-ee72b4dc2fae4710e1db	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-3459000000-65c60736e8312a95097e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8974000000-24e242ace51ef2ea9063	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-940a79896b7afeb4b273	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-6d12e5d75892b24856f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01oy-9558000000-a87d7616fd71e7661a6a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1009000000-0df197b3979c682df9de	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9005000000-1748db3a63daf2a50f3e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-4e753f033dbcb0d67981	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-8a5db6b60d7d7a5f4455	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-1dcf9924a037b3565202	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-3119000000-b06dca61bdc18538bb5a	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C08381

Pubchem Compound ID

68171

Pubchem Substance ID

Not Available

ChEBI ID

28415

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

HEXACOSANOL|HEXACOSAN-1-OL|CERYL-ALCOHOL

BIGG ID

Not Available

KNApSAcK ID

C00001255

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Hexacosan-1-ol (FDB001482)

Structure for FDB001482 (Hexacosan-1-ol)