Showing Compound Linalyl hexanoate (FDB002293)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2015-07-20 21:44:40 UTC

Primary ID

FDB002293

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl hexanoate

Description

Linalyl hexanoate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Linalyl hexanoate.

CAS Number

7779-23-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Linalyl hexanoic acid	Generator
1,5-Dimethyl-1-vinyl-4-hexenyl hexanoate	HMDB
1,5-Dimethyl-1-vinylhex-4-enyl hexanoate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl hexanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl hexanoate	HMDB
FEMA 2643	HMDB
Hexanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester	HMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester	HMDB
Linalyl caproate	HMDB
Linalyl capronate	HMDB
Linalyl hexoate	HMDB
Linalyl N-hexanoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl hexanoic acid	Generator
Linalyl hexanoate	MeSH
Linalyl n-hexanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	5.16	ALOGPS
logP	5.12	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	77.79 m³·mol⁻¹	ChemAxon
Polarizability	31.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H28O2

IUPAC name

3,7-dimethylocta-1,6-dien-3-yl hexanoate

InChI Identifier

InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3

InChI Key

ALKCLFLTXBBMMP-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OC(C)(CCC=C(C)C)C=C

Average Molecular Weight

252.3923

Monoisotopic Molecular Weight

252.20893014

Classification

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

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

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 76.14%; H 11.18%; O 12.68%	DFC
Melting Point	Not Available
Boiling Point	Bp 252°	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	d 0.9	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Linalyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-ad70669a159f23693897	Spectrum
GC-MS	Linalyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-ad70669a159f23693897	Spectrum
Predicted GC-MS	Linalyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bi-9510000000-6acbb21451cde2fc52d2	Spectrum
Predicted GC-MS	Linalyl hexanoate, 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	splash10-0zfr-6490000000-85f0d2fd46ce93548b27	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9200000000-5b545d561d556921569e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9000000000-1066f1df0a1693fc2142	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1490000000-c2aaf64212915bdcbdda	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3920000000-7a984162c6465c4fb8f6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ftu-7900000000-c2e5bb3e956a8de74016	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-6960000000-00a5a97830074bb769d5	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-6900000000-bdce7a42f4a78eade5cf	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdt-7900000000-5e8eb38dcf202d9f23f0	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9400000000-ac6d83fbce8d81740149	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-681c402e5762c462151b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o9-9300000000-a3f59c66178618522b5b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

490773

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

564550

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30429

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:CJO32-H

EAFUS ID

2047

Dr. Duke ID

Not Available

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

rw1030571

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
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.