1-Dodecanol (YMDB15915)

Identification

YMDB ID

YMDB15915

Name

1-Dodecanol

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

1-Dodecanol, or dodecanol, also known by its IUPAC name 1-dodecanol or dodecan-1-ol, and by its trivial name dodecyl alcohol and lauryl alcohol, is a fatty alcohol. Dodecanol is a colourless, water insoluble solid of melting point 24 degree centigrade and boiling point 259 degree centigrade. It has a floral odor. It can be obtained from palm kernel or coconut oil fatty acids and methyl esters by reduction.(Wikipedia).

Structure

MOL SDF PDB SMILES InChI

Synonyms

1-Dodecanol
1-Hydroxydodecane
Dodecyl alcohol
Dodecylalcohol
Lauroyl alcohol
Lauryl alcohol
N-Dodecan-1-ol
N-Lauryl alcohol
Undecyl carbinol
1-Dodecanol (acd/name 4.0)
1-Dodecyl alcohol
Alcohol C-12
Alfol 12
CO-1214S1-Dodecanol
Dodecan-1-ol
Dodecanol-1
Duodecyl alcohol
Dytol J-68
Epal 12
Exxal 12
Fatty alcohol
Hydroxydodecane
Karukoru 20
Lauric alcohol
Laurinic alcohol
Lauryl 24
Lipocol L
Lorol
Lorol 11
Lorol 5
Lorol 7
Lorol C12
Lorol C12-C14
Lorol C8-C10 special
Lorol special
N-Dodecanol
N-Dodecyl alcohol
Philcohol 1200
Pisol
Sipol L12
Siponol 25
Siponol L5
Alcohol, lauryl
Alcohol, N-dodecyl
N Dodecyl alcohol
1 Dodecanol
Alcohol, dodecyl
Dodecanol

CAS number

Not Available

Weight

Average: 186.3342
Monoisotopic: 186.198365454

InChI Key

LQZZUXJYWNFBMV-UHFFFAOYSA-N

InChI

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

IUPAC Name

dodecan-1-ol

Traditional IUPAC Name

1-dodecanol

Chemical Formula

C₁₂H₂₆O

SMILES

CCCCCCCCCCCCO

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.

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 )

Physical Properties

State

Liquid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Coconut	FDB030246
Earthy	FDB030246
Fat	FDB030246
Fatty	FDB030246
Honey	FDB030246
Soapy	FDB030246
Wax	FDB030246
Waxy	FDB030246

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0265898e793080c75dbb	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f77-8940000000-2abf487d7e89251137ef	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0265898e793080c75dbb	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f77-8940000000-2abf487d7e89251137ef	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06sd-9400000000-0681b7adc8cc9fd058b2	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9410000000-3be1f4eaef8864e62784	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-b353a8cde4c2b9472454	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-d1156f91488d7ad62702	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-faaf592e90d4e5256809	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1df3af150cb911210846	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-672c4115ccf8141edd0e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9800000000-241b553367aa990c7d8a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8beace172044857b5184	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ecedb7c9fabda3f671c4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abl-9700000000-6b6d1aed073a3e1bf755	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-9200000000-549932eca7a6f43070b9	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-db132380640001bc6d9a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-eed549326da02bf14f6e	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	28878
HMDB ID	HMDB0011626
Pubchem Compound ID	8193
Kegg ID	C02277
ChemSpider ID	7901
FOODB ID	FDB030246
Wikipedia ID	Dodecanol
BioCyc ID	Not Available

Structure for #<Compound:0xac190be8>