ContaminantDB: Linalyl acetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:21:35 UTC

Update Date

2026-04-16 22:18:33 UTC

Accession Number

CHEM003859

Identification

Common Name

Linalyl acetate

Class

Small Molecule

Description

Linalyl acetate is found in cardamom. Linalyl acetate is isolated from numerous plants and essential oils, e.g. clary sage, lavender, lemon etc. Linalyl acetate is a flavouring ingredient Linalyl acetate is a naturally-occurring phytochemical found in many flowers and spice plants. It is one of the principal components of the essential oils of bergamot and lavender. Chemically, it is the acetate ester of linalool, and the two often occur in conjunction.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Linalyl acetic acid	Generator
(+)-1,5-Dimethyl-1-vinylhex-4-enyl acetate	HMDB
(-)-S-Linalyl acetate	HMDB
(1)-1,5-Dimethyl-1-vinylhex-4-enyl acetate	HMDB
(R)-Linalyl acetate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl acetate	HMDB
1,5-Dimethyl-1-vinylhex-4-en-1-yl acetate	HMDB
1,6-Octadien-3-ol, 3, 7-dimethyl-, acetate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, acetate	HMDB
3,7-Dimethyl-1,6-ctadien-3-ol acetate	HMDB
3,7-Dimethyl-1,6-octadien-3-ol acetate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl acetate	HMDB
3,7-Dimethyl-3-acetate(3R)-1,6-octadien-3-ol	HMDB
3,7-Dimethyl-acetate(3R)-1,6-octadien-3-ol	HMDB
Acetic acid linalool ester	HMDB
Aetic acid linalool ester	HMDB
Bergamiol	HMDB
Bergamol	HMDB
Bergamot mint oil	HMDB
Dehydrolinalool, acetate	HMDB
Ex bois de rose (synthetic)	HMDB
FEMA 2636	HMDB
Licareol acetate	HMDB
Linalol acetate	HMDB
Linalool acetate	HMDB
Linalyl acetate synthetic	HMDB
Lynalyl acetate	HMDB
Phanteine	HMDB
Linalyl acetate, (+-)-isomer	MeSH, HMDB
Linalyl acetate, (R)-isomer	MeSH, HMDB
Linalyl acetate, (S)-isomer	MeSH, HMDB
3,7-Dimethylocta-1,6-dien-3-yl acetic acid	Generator
Linalyl acetate	MeSH

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Mass

196.286 g/mol

Monoisotopic Mass

196.146 g/mol

CAS Registry Number

115-95-7

IUPAC Name

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

Traditional Name

linalyl acetate

SMILES

CC(C)=CCCC(C)(OC(C)=O)C=C

InChI Identifier

InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

InChI Key

UWKAYLJWKGQEPM-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
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

acetate ester (CHEBI:78333 )
monoterpenoid (CHEBI:78333 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Extracellular
Membrane

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	< 25 °C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	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	6	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	23.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9100000000-a199bdb794a1711d64d6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-2efbf1c4700ba9b34ab7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-b497b7871d82184bce3a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-c5a2a32609163f1d8a4d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9100000000-a199bdb794a1711d64d6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-2efbf1c4700ba9b34ab7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-b497b7871d82184bce3a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-c5a2a32609163f1d8a4d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-9400000000-d9b638a0936492863bca	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	splash10-0002-1900000000-0f6c80cf638628060579	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n0-7900000000-c24d96c54b634a5ce01e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-edecc6807b28c4e59a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-e20da33a45dcd63c6105	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfs-3900000000-f698e30236a468ad6ab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0553-9800000000-80dff10f3d6586f64ec2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9400000000-fe0af33cbf0db86bab7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-f337ba0b5012d00f9c12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f855cab3bee89dd8f267	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9300000000-db6bdfd0a5edf9f3864c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9200000000-7cd15204eb37717e9726	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-91362b0817199d37003e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9100000000-712e3c9398c0bf42fe1a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum