ContaminantDB: LINALYL BENZOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:25 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006318

Identification

Common Name

LINALYL BENZOATE

Class

Small Molecule

Description

Linalyl benzoate is found in herbs and spices. Linalyl benzoate is found in ylang-ylang and tuberose essential oils and mushrooms. Linalyl benzoate is used in perfumery and food flavourin

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Linalyl benzoic acid	Generator
1, 6-Octadien-3-ol, 3,7-dimethyl-, benzoate	HMDB
1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate	HMDB
3,7-Dimethyl-1, 6-octadien-3-yl benzoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl benzoate	HMDB, MeSH
4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoate	HMDB
Benzoic acid linalool ester	HMDB
Benzoic acid, linalyl ester	HMDB
FEMA 2638	HMDB
Linalol benzoate	HMDB
Linalool, benzoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl benzoic acid	Generator
Linalyl benzoate	MeSH

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Mass

258.355 g/mol

Monoisotopic Mass

258.162 g/mol

CAS Registry Number

126-64-7

IUPAC Name

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

Traditional Name

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

SMILES

CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C

InChI Identifier

InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3

InChI Key

BTJXBZZBBNNTOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0034 g/L	ALOGPS
logP	5.18	ALOGPS
logP	5.14	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-6.9	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	7	ChemAxon
Refractivity	80.03 m³·mol⁻¹	ChemAxon
Polarizability	29.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0a4i-7900000000-375de28337d684e19d90	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0a4i-1290000000-1f598b6813859e7b94f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ktr-9750000000-3510d069a0304ccf635c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-bafc2ee38be513450967	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1190000000-ccda9ae5834ba61f7454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adi-4690000000-f8e9fc0edcdd2fdd202c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9600000000-0b2ec56d26935ebed5f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-b9fe33ff34f6bee23a6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05di-7920000000-f4c13ce75c2b6a7c8d33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-338632a88bf5cb787827	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-8900000000-a4624371fb33b534988d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9700000000-0a9b69494f31f726a5bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-9200000000-5fd20713670ce067ecca	Spectrum