Cannabis Compound Database: Showing Compound Card for 1-Nonanol (CDB000266)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References Show 25 proteins XML

Record Information

Version

1.0

Created at

2020-03-19 00:27:47 UTC

Updated at

2020-12-07 19:07:18 UTC

CannabisDB ID

CDB000266

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

1-Nonanol

Description

1-Nonanol, also known as N-nonyl alcohol or 1-hydroxynonane, 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. 1-Nonanol is a straight chain fatty alcohol with nine carbon atoms and the molecular formula CH3(CH2)8OH. It is a colorless to slightly yellow liquid with a citrus odor similar to citronella oil. 1-Nonanol is a very hydrophobic molecule, practically insoluble in water. 1-Nonanol is a bitter, clean, and dusty tasting compound. 1-Nonanol is widespread in nature and it is found in the highest concentration within a few different foods, such as corns, winter savories, and sweet oranges and in a lower concentration in mandarin orange (clementine, tangerine), limes, and peppermints. 1-Nonanol has also been detected, but not quantified in, gingers, rocket salad, muskmelons, mung beans, and evergreen blackberries. It also occurs in oils of orange, citronella and lemon and it is also found in cheese, prickly pears and bread. 1-Nonanol is one of several alcohols that are found in cannabis plants (PMID: 6991645 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxynonane	ChEBI
N-Nonanol	ChEBI
N-Nonyl alcohol	ChEBI
Nonalol	ChEBI
Nonyl alcohol	ChEBI
Nonylalkohol	ChEBI
Octyl carbinol	ChEBI
Pelargonalkohol	ChEBI
Pelargonic alcohol	ChEBI
Acovenoside c	HMDB
Alcohol C9	HMDB
FEMA 2789	HMDB
N-Nonan-1-ol	HMDB
Nonan-1-ol	HMDB
Nonanol	HMDB
Nonyl alcohol, 8ci	HMDB
1-Nonanol	ChEBI

Chemical Formula

C₉H₂₀O

Average Molecular Weight

144.25

Monoisotopic Molecular Weight

144.1514

IUPAC Name

nonan-1-ol

Traditional Name

nonanol

CAS Registry Number

143-08-8

SMILES

CCCCCCCCCO

InChI Identifier

InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

InChI Key

ZWRUINPWMLAQRD-UHFFFAOYSA-N

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:35986 )
Fatty alcohols (LMFA05000092 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Pharmaceutical industry:

Pharmaceutical

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.14 mg/mL at 25 °C	Not Available
logP	3.77	Not Available

Predicted Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	3.03	ChemAxon
logS	-3	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	7	ChemAxon
Refractivity	45.14 m³·mol⁻¹	ChemAxon
Polarizability	19.52 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-9e22e30ffe7d627f8077	2015-03-01	View Spectrum
GC-MS	1-Nonanol, 1 TMS, GC-MS Spectrum	splash10-0udi-9660000000-b95cd6ab0b8ab89795ed	Spectrum
GC-MS	1-Nonanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-2648d772854ff5198870	Spectrum
GC-MS	1-Nonanol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-3db8ad4ebd74a7222b40	Spectrum
GC-MS	1-Nonanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-7317cd2db1aad9ad8ee0	Spectrum
GC-MS	1-Nonanol, non-derivatized, GC-MS Spectrum	splash10-0udi-9660000000-b95cd6ab0b8ab89795ed	Spectrum
Predicted GC-MS	1-Nonanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ic-9100000000-622096e54f96877e6b58	Spectrum
Predicted GC-MS	1-Nonanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fk9-9300000000-229c451d434aed91ee22	Spectrum
Predicted GC-MS	1-Nonanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Nonanol, 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	splash10-004j-0900000000-153de458cd954cb2132a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-5900000000-12bfcfa88c0327e0b098	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ae5f1f9caa44e8850be5	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-c8adf7bea9ed89cf39fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1900000000-dac8124c3dabe2a3e5ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9400000000-9650a4167f5689c41eeb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e529e08a9fa63a62cf27	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-d0a386c95616ef4a24a0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-edc6e2c602f80b3d9475	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9100000000-57250276a419e6fd1a66	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-0c595cbe71e6a8b330cf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-723621f24974dcaa1a2d	2021-09-25	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

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Taste receptor type 2 member 10	TAS2R10	12p13	Q9NYW0	details
Taste receptor type 2 member 16	TAS2R16	7q31.1-q31.3\|7q31	Q9NYV7	details
Taste receptor type 2 member 40	TAS2R40	7q34	P59535	details
Taste receptor type 2 member 3	TAS2R3	7q31.3-q32	Q9NYW6	details
Taste receptor type 2 member 4	TAS2R4	7q31.3-q32	Q9NYW5	details
Taste receptor type 2 member 7	TAS2R7	12p13	Q9NYW3	details
Taste receptor type 2 member 9	TAS2R9	12p13	Q9NYW1	details
Taste receptor type 2 member 50	TAS2R50	12p13.2	P59544	details
Taste receptor type 2 member 38	TAS2R38	7q34	P59533	details
Taste receptor type 2 member 31	TAS2R31	12p13.2	P59538	details
Taste receptor type 2 member 1	TAS2R1	5p15.31	Q9NYW7	details
Taste receptor type 2 member 20	TAS2R20	12p13.2	P59543	details
Taste receptor type 2 member 39	TAS2R39	7q34	P59534	details
Taste receptor type 2 member 19	TAS2R19	12p13.2	P59542	details
Taste receptor type 2 member 45	TAS2R45		P59539	details
Taste receptor type 2 member 30	TAS2R30	12p13.2	P59541	details
Taste receptor type 2 member 42	TAS2R42		Q7RTR8	details
Taste receptor type 2 member 41	TAS2R41	7q35	P59536	details
Taste receptor type 2 member 43	TAS2R43	12p13.2	P59537	details
Taste receptor type 2 member 5	TAS2R5	7q34	Q9NYW4	details
Taste receptor type 2 member 46	TAS2R46	12p13.2	P59540	details
Taste receptor type 2 member 13	TAS2R13	12p13.2	Q9NYV9	details
Taste receptor type 2 member 60	TAS2R60	7q35	P59551	details
Taste receptor type 2 member 8	TAS2R8	12p13.2	Q9NYW2	details
Taste receptor type 2 member 14	TAS2R14	12p13.2	Q9NYV8	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031265

DrugBank ID

DB03143

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Nonanol

METLIN ID

Not Available

PubChem Compound

8914

PDB ID

F09

ChEBI ID

35986

References

General References

Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]

Only showing the first 10 proteins. There are 25 proteins in total.

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Only showing the first 10 proteins. There are 25 proteins in total.

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Showing Compound Card for 1-Nonanol (CDB000266)

Structure for CDB000266 (1-Nonanol)