Showing Compound 1-Decanol (FDB012351)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:07 UTC

Update date

2019-11-26 03:06:37 UTC

Primary ID

FDB012351

Secondary Accession Numbers

FDB004097

Chemical Information

FooDB Name

1-Decanol

Description

Isolated from plant sources, e.g. citrus oils, apple, coriander, babaco fruit (Carica pentagonia), wines, scallop and other foods 1-Decanol 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.; 1-Decanol 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 damageand is also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful in the environment.; ; from wikipedia. 1-Decanol is found in many foods, some of which are lime, white mustard, mollusks, and citrus.

CAS Number

112-30-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Decanol	ChEBI
Capric alcohol	ChEBI
Caprinic alcohol	ChEBI
N-Decan-1-ol	ChEBI
N-Decanol	ChEBI
N-Decyl alcohol	ChEBI
Nonylcarbinol	ChEBI
1-Decanol (acd/name 4.0)	HMDB
Agent 504	HMDB
Alcohol C-10	HMDB
Alcohol C10	HMDB
Alfol 10	HMDB
Antak	HMDB
Decan-1-ol	HMDB
Decanol	HMDB
Decanol-(1)	HMDB
Decyl N- alcohol	HMDB
Decylic alcohol	HMDB
Epal 10	HMDB
Lorol C10	HMDB
N-Decatyl alcohol	HMDB
Nonyl acarbinol	HMDB
Panorama	HMDB
Paranol	HMDB
Primary decyl alcohol	HMDB
Royaltac	HMDB
Royaltac m-2	HMDB
Royaltac-85	HMDB
N-Decyl alcohol, titanium salt	HMDB
N-Decyl alcohol, sodium salt	HMDB
N-Decyl alcohol, aluminum salt	HMDB
N-Decyl alcohol, magnesium salt	HMDB
Decyl alcohol	ChEBI
1-Hydroxydecane	biospider
Alcohols, C10-terpenoidal	biospider
Alcohols, C8-10	biospider
Alcohols, C9-11	biospider
Alfol 810	biospider
C 10 ALCOHOL	biospider
C10 alcohol	biospider
C8-10 Alcohols	biospider
Conol 10N	biospider
Contak	biospider
Decanol (mixed isomers)	biospider
Decanol (van)	biospider
Decyl alcohol (mixed isomers)	biospider
Decyl n- alcohol	biospider
Decyl, n- alcohol	biospider
Decylalcohol	biospider
Delete	biospider
Dytol S-91	biospider
Emtrol 1601	biospider
Emtrol 1630B	biospider
Exxal 10	biospider
Fatty alcohol(C10)	biospider
FEMA 2365	db_source
Kalcohl 1098	biospider
Kalcohl 10H	biospider
Lorol 22	biospider
n-Decan-1-ol	biospider
N-decanol	biospider
N-decatyl alcohol	biospider
N-decyl alcohol	biospider
N-decyl alcohol, aluminum salt	biospider
N-decyl alcohol, magnesium salt	biospider
N-decyl alcohol, sodium salt	biospider
N-decyl alcohol, titanium salt	biospider
N-nonylcarbinol	biospider
Royaltac M-2	biospider
Sipol L10	biospider
Sprout-off	biospider
Tobacco sucker control agent 148	biospider
Tobacco sucker control agent 504	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H22O

IUPAC name

decan-1-ol

InChI Identifier

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

InChI Key

MWKFXSUHUHTGQN-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCO

Average Molecular Weight

158.2811

Monoisotopic Molecular Weight

158.167065326

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

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 75.88%; H 14.01%; O 10.11%	DFC
Melting Point	Fp 7°	DFC
Boiling Point	Bp7 107-108°	DFC
Experimental Water Solubility	0.037 mg/mL at 25 oC	BARTON,AFM (1984)
Experimental logP	4.57	HANSCH,C ET AL. (1995)
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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-272f50a180ec299d0ec7	2015-03-01	View Spectrum
GC-MS	Decan-1-al, 1 TMS, GC-MS Spectrum	splash10-014i-9550000000-f65b23bed3c7332ceee0	Spectrum
GC-MS	Decan-1-al, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-977ade63abeaf44185e1	Spectrum
GC-MS	Decan-1-al, non-derivatized, GC-MS Spectrum	splash10-0006-4900000000-330dbcd21a1b1614fd5c	Spectrum
GC-MS	Decan-1-al, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e73	Spectrum
GC-MS	Decan-1-al, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-c952708ac925d4cc26ee	Spectrum
GC-MS	Decan-1-al, non-derivatized, GC-MS Spectrum	splash10-014i-9550000000-f65b23bed3c7332ceee0	Spectrum
Predicted GC-MS	Decan-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-9300000000-4f25974761a05f07fb5b	Spectrum
Predicted GC-MS	Decan-1-al, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9300000000-a0ff161ecca9705cccf8	Spectrum
Predicted GC-MS	Decan-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Decan-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0900000000-22d5c1bf7e2f98f12a5d	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-066r-1900000000-2a2cfd23706a05662734	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0aor-1900000000-b5a1bff81d20fca506fa	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-94ae00dedd4b2c0e1470	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-0006-4900000000-46512c8da212f02c4520	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0a4l-9000000000-30ef9f97c51d859228de	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-809358e8e81b71b6637c	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-1d90a5292f22c4b6647f	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5900000000-87aff9ba820066d5eecd	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-bfa5e6b3603e54d852e6	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8715d4ce9ae4d38e61fa	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-525584847451aad5b720	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002p-9500000000-716f14aed4e58223fa3a	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-9100000000-2f897fafba3e3f2158d0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-38aa5bf5b02583ded1cf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d43ed4e45d2bc52056c5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bd409bb26135f37b4c81	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-d4baf00602259714506d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-ad40a15e127bab4769cb	2021-09-23	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

28903

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11624

CRC / DFC (Dictionary of Food Compounds) ID

HGM46-M:HGM46-M

EAFUS ID

835

Dr. Duke ID

1-DECANOL|DECANOL|DECAN-1-OL

BIGG ID

Not Available

KNApSAcK ID

C00030100

HET ID

DE1

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

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

Descriptor	ID	Definition	Reference
Name	48318	flavor	DUKE
Nematicide	25491	An agent that kills nematodes, a type of parasitic worm, used to control infestations in crops and animals, with therapeutic applications in veterinary medicine to treat parasitic infections and promote livestock health.	DUKE
Pesticide	25944	An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.	DUKE

Enzymes

Name	Gene Name	UniProt ID
Fatty acyl-CoA reductase 2	FAR2	Q96K12
Acyl-CoA wax alcohol acyltransferase 2	AWAT2	Q6E213
Fatty acyl-CoA reductase 1	FAR1	Q8WVX9
Acyl-CoA wax alcohol acyltransferase 1	AWAT1	Q58HT5

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
rose	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
watery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.