ContaminantDB: LINALYL BUTYRATE

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

CHEM006319

Identification

Common Name

LINALYL BUTYRATE

Class

Small Molecule

Description

Linalyl butyrate is found in fruits. Linalyl butyrate is used in perfumery and food flavouring. Linalyl butyrate is present in oils of kumquat peel, lavender and Artemesia porrecta var. coerule

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Linalyl butyric acid	Generator
3,7-Dimethyl-1,6-octadien-3-yl butyrate	MeSH
1,5-Dimethyl-1-vinyl-4-hexenyl butyrate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl butanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl butanoate	HMDB
Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester	HMDB
Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester	HMDB
Butyric acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (8ci)	HMDB
Butyric acid, linalyl ester	HMDB
FEMA 2639	HMDB
Linalyl butanoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl butanoic acid	Generator
Linalyl butyrate	MeSH

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Mass

224.339 g/mol

Monoisotopic Mass

224.178 g/mol

CAS Registry Number

78-36-4

IUPAC Name

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

Traditional Name

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

SMILES

CCCC(=O)OC(C)(CCC=C(C)C)C=C

InChI Identifier

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

InChI Key

FHLGUOHLUFIAAA-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	0.016 g/L	ALOGPS
logP	4.8	ALOGPS
logP	4.23	ChemAxon
logS	-4.2	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	8	ChemAxon
Refractivity	68.59 m³·mol⁻¹	ChemAxon
Polarizability	27.36 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)	splash10-0006-9100000000-17b123e13e809fe56da9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-17b123e13e809fe56da9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tu-9400000000-b2f87f134980e4cfefd6	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-7890000000-1e0497be70cd88426633	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0l70-9300000000-da145dc49262f43464ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-181a2a04a29fbed3bb08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3590000000-18b29edd2421ee17e55a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-5920000000-9ae5c9ce0af4120e3777	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n0-9800000000-d4337afa8dbb8d3ac2ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9450000000-581dfe4a26130f1b2e76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9800000000-17de05c38a16812e70cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gi9-5900000000-a40555cb1368277bb517	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-6f3e51de4ea7356803ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-5b0753cfed0c8e43996e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053f-9200000000-f6312972c7400fca4dbd	Spectrum