Showing Compound Linalyl isobutyrate (FDB002290)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2025-11-18 22:36:17 UTC

Primary ID

FDB002290

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl isobutyrate

Description

Linalyl isobutyrate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Linalyl isobutyrate.

CAS Number

78-35-3

Structure

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

Synonyms

Synonym	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
Isobutyric acid, linalyl ester (6CI)	biospider

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

Chemical Formula

C14H24O2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 74.95%; H 10.78%; O 14.26%	DFC
Melting Point	<25 oC
Boiling Point	Bp0.1 63-65°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d 0.88	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Linalyl isobutyrate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-95e0e1093fb13ae05231	Spectrum
GC-MS	Linalyl isobutyrate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-95e0e1093fb13ae05231	Spectrum
Predicted GC-MS	Linalyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00rf-9300000000-db34caace2e4450a7e03	Spectrum
Predicted GC-MS	Linalyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Linalyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5690000000-f7d8af9f52d56cacac27	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-9410000000-0eac462fe1f7a7b4346d	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-9000000000-399a506587238b8f643e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1290000000-70a952bdbd50ab7c6909	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-8980000000-3d7c928cce758bf03173	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9500000000-f8fef26cf1ae8bc6dee2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-6f4fbb7c4a851ba3cf14	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-a9b16ac375f5cb47a13e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nu-9200000000-a21a4a94de9ff5d81533	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-af42979973af05d9059e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-9aba2849c1536ba92dbe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-6900000000-8a8769c8744e95a53a54	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

6284

ChEMBL ID

CHEMBL3185164

KEGG Compound ID

Not Available

Pubchem Compound ID

6532

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30426

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:CJO26-I

EAFUS ID

2048

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1023421

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
light	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bergamot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.