ContaminantDB: LINALYL ISOBUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:27 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006323

Identification

Common Name

LINALYL ISOBUTYRATE

Class

Small Molecule

Description

Linalyl isobutyrate is found in herbs and spices. Linalyl isobutyrate is used in perfumery and food flavouring. Linalyl isobutyrate is found in lavender and Ceylon cinnamon oil

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Linalyl isobutyric acid	Generator
3,7-Dimethyl-1,6-octadien-3-yl isobutyrate	MeSH
(1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate	HMDB
1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoate	HMDB
3, 7-Dimethyl-1,6-octadien-3-yl isobutyrate	HMDB
3,7-Dimethyl-1, 6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-1,6-octadien-3-ol isobutyrate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutanoate	HMDB
3,7-Dimethyl-1,6-octadienyl isobutyrate	HMDB
FEMA 2640	HMDB
Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Isobutyric acid, linalyl ester	HMDB
Isobutyric acid, linalyl ester (6ci)	HMDB
Linalol isobutyrate	HMDB
Linalool isobutyrate	HMDB
Linalool, isobutyrate	HMDB
Linalyl 2-methylpropanoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-methylpropanoic acid	Generator
Linalyl isobutyrate	MeSH

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Mass

224.339 g/mol

Monoisotopic Mass

224.178 g/mol

CAS Registry Number

78-35-3

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

Traditional Name

3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

SMILES

CC(C)C(=O)OC(C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3

InChI Key

JZIARAQCPRDGAC-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

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	0.021 g/L	ALOGPS
logP	4.53	ALOGPS
logP	4.33	ChemAxon
logS	-4	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	7	ChemAxon
Refractivity	68.56 m³·mol⁻¹	ChemAxon
Polarizability	27.06 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)	splash10-0006-9100000000-95e0e1093fb13ae05231	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-95e0e1093fb13ae05231	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rf-9300000000-db34caace2e4450a7e03	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	splash10-004i-5690000000-f7d8af9f52d56cacac27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-9410000000-0eac462fe1f7a7b4346d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-9000000000-399a506587238b8f643e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1290000000-70a952bdbd50ab7c6909	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-8980000000-3d7c928cce758bf03173	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9500000000-f8fef26cf1ae8bc6dee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-6f4fbb7c4a851ba3cf14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-a9b16ac375f5cb47a13e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nu-9200000000-a21a4a94de9ff5d81533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-af42979973af05d9059e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-9aba2849c1536ba92dbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-6900000000-8a8769c8744e95a53a54	Spectrum