AFCDB: Dodecan-1-al (FDB003933)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:01 UTC

Update date

2020-04-21 18:03:16 UTC

Primary ID

FDB003933

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dodecan-1-al

Description

Dodecanol, also known as dodecyl alcohol or lorol, 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, dodecanol is considered to be a fatty alcohol lipid molecule. Dodecanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dodecanol can be synthesized from dodecane. Dodecanol can also be synthesized into lauryl palmitoleate and dodecyl palmitate. Dodecanol can be found in a number of food items such as eggplant, cumin, oval-leaf huckleberry, and tinda, which makes dodecanol a potential biomarker for the consumption of these food products. Dodecanol can be found primarily in feces and saliva. Dodecanol exists in all eukaryotes, ranging from yeast to humans. Dodecanol (systematically named dodecan-1-ol) is an organic compound with the chemical formula CH3(CH2)10CH2OH (also written as C 12H 26O). It is tasteless, colourless solid with a floral smell. It is classified as a fatty alcohol .

CAS Number

112-53-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	5.36	ALOGPS
logP	4.36	ChemAxon
logS	-4.9	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	10	ChemAxon
Refractivity	58.94 m³·mol⁻¹	ChemAxon
Polarizability	25.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H26O

IUPAC name

dodecan-1-ol

InChI Identifier

InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

InChI Key

LQZZUXJYWNFBMV-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCO

Average Molecular Weight

186.3342

Monoisotopic Molecular Weight

186.198365454

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

primary alcohol (CHEBI:28878 )
fatty alcohol (CHEBI:28878 )
dodecanols (CHEBI:28878 )
Fatty alcohols (C02277 )
Fatty alcohols (LMFA05000001 )
a long-chain alcohol (CPD-7867 )
a primary alcohol (CPD-7867 )
a fatty alcohol (CPD-7867 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dodecan-1-al, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-0265898e793080c75dbb	Spectrum
GC-MS	Dodecan-1-al, non-derivatized, GC-MS Spectrum	splash10-0f77-8940000000-2abf487d7e89251137ef	Spectrum
GC-MS	Dodecan-1-al, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-0265898e793080c75dbb	Spectrum
GC-MS	Dodecan-1-al, non-derivatized, GC-MS Spectrum	splash10-0f77-8940000000-2abf487d7e89251137ef	Spectrum
Predicted GC-MS	Dodecan-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06sd-9400000000-0681b7adc8cc9fd058b2	Spectrum
Predicted GC-MS	Dodecan-1-al, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9410000000-3be1f4eaef8864e62784	Spectrum
Predicted GC-MS	Dodecan-1-al, non-derivatized, 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	splash10-014r-0900000000-b353a8cde4c2b9472454	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-d1156f91488d7ad62702	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-faaf592e90d4e5256809	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1df3af150cb911210846	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-672c4115ccf8141edd0e	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9800000000-241b553367aa990c7d8a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8beace172044857b5184	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ecedb7c9fabda3f671c4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abl-9700000000-6b6d1aed073a3e1bf755	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-9200000000-549932eca7a6f43070b9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-db132380640001bc6d9a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-eed549326da02bf14f6e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

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

DODECAN-1-AL

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fat	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
wax	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

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).

Dodecan-1-al (FDB003933)

Structure for FDB003933 (Dodecan-1-al)