1-Decanol (YMDB15914)

Identification

YMDB ID

YMDB15914

Name

1-Decanol

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. It is colorless and has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful in the environment (Wikipedia).

Structure

MOL SDF PDB SMILES InChI

Synonyms

1-Decanol
Capric alcohol
Caprinic alcohol
N-Decan-1-ol
N-Decanol
N-Decyl alcohol
Nonylcarbinol
1-Decanol (acd/name 4.0)
Agent 504
Alcohol C-10
Alcohol C10
Alfol 10
Antak
Decan-1-ol
Decanol
Decanol-(1)
Decyl N- alcohol
Decylic alcohol
Epal 10
Lorol C10
N-Decatyl alcohol
Nonyl acarbinol
Panorama
Paranol
Primary decyl alcohol
Royaltac
Royaltac m-2
Royaltac-85
N-Decyl alcohol, titanium salt
N-Decyl alcohol, sodium salt
N-Decyl alcohol, aluminum salt
N-Decyl alcohol, magnesium salt
Decyl alcohol

CAS number

Not Available

Weight

Average: 158.2811
Monoisotopic: 158.167065326

InChI Key

MWKFXSUHUHTGQN-UHFFFAOYSA-N

InChI

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

IUPAC Name

decan-1-ol

Traditional IUPAC Name

decanol

Chemical Formula

C₁₀H₂₂O

SMILES

CCCCCCCCCCO

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

fatty alcohol (CHEBI:28903 )
Fatty alcohols (C01633 )
Pesticides (C01633 )
Fatty alcohols (LMFA05000062 )

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	0.049 g/L	ALOGPS
logP	4.24	ALOGPS
logP	3.47	ChemAxon
logS	-3.5	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	8	ChemAxon
Refractivity	49.74 m³·mol⁻¹	ChemAxon
Polarizability	21.63 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
Clean	FDB012351
Fat	FDB012351
Fatty	FDB012351
Floral	FDB012351
Orange	FDB012351
Rose	FDB012351
Sweet	FDB012351
Watery	FDB012351
Waxy	FDB012351

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 - GC-MS (1 TMS)	splash10-014i-9550000000-f65b23bed3c7332ceee0	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-977ade63abeaf44185e1	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-4900000000-330dbcd21a1b1614fd5c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e73	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-c952708ac925d4cc26ee	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-9550000000-f65b23bed3c7332ceee0	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9300000000-4f25974761a05f07fb5b	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-a0ff161ecca9705cccf8	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0900000000-22d5c1bf7e2f98f12a5d	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-066r-1900000000-2a2cfd23706a05662734	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0aor-1900000000-b5a1bff81d20fca506fa	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-94ae00dedd4b2c0e1470	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-0006-4900000000-46512c8da212f02c4520	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0a4l-9000000000-30ef9f97c51d859228de	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-809358e8e81b71b6637c	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-1d90a5292f22c4b6647f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5900000000-87aff9ba820066d5eecd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-bfa5e6b3603e54d852e6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8715d4ce9ae4d38e61fa	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-525584847451aad5b720	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002p-9500000000-716f14aed4e58223fa3a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-9100000000-2f897fafba3e3f2158d0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-38aa5bf5b02583ded1cf	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d43ed4e45d2bc52056c5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bd409bb26135f37b4c81	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-d4baf00602259714506d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-ad40a15e127bab4769cb	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-272f50a180ec299d0ec7	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H 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	28903
HMDB ID	HMDB0011624
Pubchem Compound ID	8174
Kegg ID	C01633
ChemSpider ID	7882
FOODB ID	FDB012351
Wikipedia ID	1-Decanol
BioCyc ID	Not Available

Structure for #<Compound:0xb02d3970>