ContaminantDB: LINALYL OCTANOATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:28 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006325

Identification

Common Name

LINALYL OCTANOATE

Class

Small Molecule

Description

Linalyl caprylate is found in herbs and spices. Linalyl caprylate is used in perfumery and food flavouring. Linalyl caprylate is present in lemongras

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Mass

280.446 g/mol

Monoisotopic Mass

280.240 g/mol

CAS Registry Number

10024-64-3

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-9610000000-c671a4788828b2827310	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-2890000000-b5e14de0a45c37a0085e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar9-9710000000-16bad186982eb35748b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-0c4e9b353ff9d98ca426	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1690000000-dcd0d025de0db5e286ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-1920000000-bc330bf7d61666f75067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbl-5900000000-e172c8f00c718351ca56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-cfdfa5bf07a6204e6a64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-1910000000-6a1ee947ab1700b0e99b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-3900000000-ef010282121ffe31ed54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9820000000-93c1cb6538cf2832664c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-365056c3d365d2fb9888	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-9500000000-f7175812daa111ec11eb	Spectrum