Showing Compound 1-Undecanol (FDB002917)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:34 UTC

Update date

2020-09-17 15:33:59 UTC

Primary ID

FDB002917

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Undecanol

Description

1-Undecanol, also known as N-undecyl alcohol or undecan-1-ol, 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. Thus, 1-undecanol is considered to be a fatty alcohol lipid molecule. 1-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 1-Undecanol is a colorless, water-insoluble liquid. It has a floral citrus like odor, and a fatty taste and is used as a flavoring ingredient in foods. 1-Undecanol can be found in fruits including apples and bananas. It is commonly produced by the reduction of 1-undecanal, the analogous aldehyde.

CAS Number

112-42-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hendecanoic alcohol	ChEBI
N-Hendecylenic alcohol	ChEBI
N-Undecyl alcohol	ChEBI
Undecan-1-ol	ChEBI
Undecyl alcohol	ChEBI
1-Hendecanol	HMDB
1-Undecyl alcohol	HMDB
Alcohol c-11	HMDB
Alcohol C11	HMDB
C11 Alcohol	HMDB
Decyl carbinol	HMDB
Dlcohol c-11 undecylic	HMDB
Fatty alcohol(C11)	HMDB
Hendecanol	HMDB
Hendecyl alcohol	HMDB
N-Undecan-1-ol	HMDB
N-Undecanol	HMDB
Neodol 1	HMDB
Neoflex 11	HMDB
Pri-N-undecyl alcohol	HMDB
Tip-nip	HMDB
UMQ	HMDB
UNA	HMDB
Undecanol-(1)	HMDB
11-Undecanolactone	biospider
Alcohol, undecyl	biospider
C11 alcohol	biospider
FEMA 3097	db_source
N-hendecylenic alcohol	biospider
n-Undecan-1-ol	biospider
N-undecanol	biospider
N-undecyl alcohol	biospider
Pri-n-undecyl alcohol	biospider
Undecylic alcohol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.83	ALOGPS
logP	3.92	ChemAxon
logS	-4.2	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	9	ChemAxon
Refractivity	54.34 m³·mol⁻¹	ChemAxon
Polarizability	23.74 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

C11H24O

IUPAC name

undecan-1-ol

InChI Identifier

InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

InChI Key

KJIOQYGWTQBHNH-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCO

Average Molecular Weight

172.3077

Monoisotopic Molecular Weight

172.18271539

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:87499 )
fatty alcohol (CHEBI:87499 )
Fatty alcohols (LMFA05000144 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

Biological location:

Biofluid and excreta:

Urine

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 - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 76.68%; H 14.04%; O 9.29%	DFC
Melting Point	Mp 19° (16.5°)	DFC
Boiling Point	Bp6 123-125°	DFC
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	d234 0.83	DFC
Refractive Index	n23D 1.4392	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-a4908a99a95a5a1b998b	2015-03-01	View Spectrum
GC-MS	1-Undecanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-7e5203a4c36f0f292fbf	Spectrum
GC-MS	1-Undecanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-a674e00407a29d9f0246	Spectrum
GC-MS	1-Undecanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-20374066c5383835f838	Spectrum
GC-MS	1-Undecanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-7e5203a4c36f0f292fbf	Spectrum
GC-MS	1-Undecanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-a674e00407a29d9f0246	Spectrum
GC-MS	1-Undecanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-20374066c5383835f838	Spectrum
Predicted GC-MS	1-Undecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01w1-9300000000-637e09ce634220d50bc6	Spectrum
Predicted GC-MS	1-Undecanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fk9-9310000000-6b216fc35c8f2a25e9c3	Spectrum
Predicted GC-MS	1-Undecanol, 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	splash10-0ab9-0900000000-8ebeeb6969498275eacc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-7c23974882f2ff7bf9b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-9777b968953b0fa7040c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-b09a5b215289c958a646	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-e1392129917c2f794c33	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-30f040bbc0f5cc2adcf3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-5ba8abcfca58b4289f2a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4be1565d7d285ae7e142	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9300000000-57ab5b37047eedc6f2c7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9100000000-f1f929d2dcecb1486a99	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-f85138510f67712bf1bc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-b4a14c511d1518a416df	2021-09-24	View Spectrum

NMR

Type	Description	View
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

7892

ChEMBL ID

Not Available

KEGG Compound ID

C13823

Pubchem Compound ID

8184

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13113

CRC / DFC (Dictionary of Food Compounds) ID

CPF40-F:CPF40-F

EAFUS ID

3812

Dr. Duke ID

UNDECANOL

BIGG ID

Not Available

KNApSAcK ID

C00019556

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

112-42-5

GoodScent ID

rw1022111

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

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
mandarin	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
fresh	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.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean clothes	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.
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.