Showing Compound Linalyl caprylate (FDB002294)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2019-11-26 02:57:18 UTC

Primary ID

FDB002294

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl caprylate

Description

Linalyl caprylate 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 caprylate.

CAS Number

10024-64-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Linalyl caprylic acid	Generator
1,5-Dimethyl-1-vinyl-4-hexenyl octanoate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl octanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl octanoate	HMDB
FEMA 2644	HMDB
Linalyl octanoate	HMDB
Linalyl octoate	HMDB
Octanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester	HMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester	HMDB
3,7-Dimethylocta-1,6-dien-3-yl octanoic acid	Generator
Linalyl caprylate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.00072 g/L	ALOGPS
logP	6.02	ALOGPS
logP	6.01	ChemAxon
logS	-5.6	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	12	ChemAxon
Refractivity	86.99 m³·mol⁻¹	ChemAxon
Polarizability	35.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H32O2

IUPAC name

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

InChI Identifier

InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3

InChI Key

OJKMRECJBIPPRG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

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

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 77.09%; H 11.50%; O 11.41%	DFC
Melting Point	Not Available
Boiling Point	Bp 264°	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 0.88	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Linalyl caprylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014r-9610000000-c671a4788828b2827310	Spectrum
Predicted GC-MS	Linalyl caprylate, 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	splash10-001r-2890000000-b5e14de0a45c37a0085e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar9-9710000000-16bad186982eb35748b6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-0c4e9b353ff9d98ca426	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1690000000-dcd0d025de0db5e286ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-1920000000-bc330bf7d61666f75067	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbl-5900000000-e172c8f00c718351ca56	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-cfdfa5bf07a6204e6a64	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-1910000000-6a1ee947ab1700b0e99b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-3900000000-ef010282121ffe31ed54	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9820000000-93c1cb6538cf2832664c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-365056c3d365d2fb9888	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-9500000000-f7175812daa111ec11eb	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55359

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61435

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30430

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:CJO35-K

EAFUS ID

2050

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

rw1007321

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
dry	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.
herbal	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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.