Showing Compound 3-Decanol (FDB003482)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:49 UTC

Update date

2019-11-26 02:59:16 UTC

Primary ID

FDB003482

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Decanol

Description

(±)-3-decanol, also known as ethyl heptyl carbinol or fema 3605, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (±)-3-decanol is considered to be a fatty alcohol lipid molecule (±)-3-decanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-3-decanol is a fatty, floral, and mushroom tasting compound found in spearmint, which makes (±)-3-decanol a potential biomarker for the consumption of this food product.

CAS Number

1565-81-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-DECANOL	HMDB
Ethyl heptyl carbinol	HMDB
FEMA 3605	HMDB
Heptyl ethyl carbinol	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.52	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	18.25	ChemAxon
pKa (Strongest Basic)	-1.4	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	49.48 m³·mol⁻¹	ChemAxon
Polarizability	21.27 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-3-ol

InChI Identifier

InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3

InChI Key

ICEQLCZWZXUUIJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(O)CC

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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000510 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.88%; H 14.01%; O 10.11%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Decanol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-3b5fbb368c5a3ae8d657	Spectrum
GC-MS	3-Decanol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-3b5fbb368c5a3ae8d657	Spectrum
Predicted GC-MS	3-Decanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9100000000-8fded154b882726864ad	Spectrum
Predicted GC-MS	3-Decanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9610000000-ab5aecfe3296bf6d2cb0	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-1e700533e90e3086091b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-6900000000-1210c63c3504e3634494	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-f4fecf106a6f0aa4c09c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-343b8e2977fffdfc7eb4	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-986ef614a5d07c83adba	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-5dc70d3e6de4c77e1cb1	Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CZK08-S:CZK08-S

EAFUS ID

836

Dr. Duke ID

DECAN-3-OL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1037041

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	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.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.