Showing Compound Linalyl isovalerate (FDB002292)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2019-11-26 02:57:17 UTC

Primary ID

FDB002292

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl isovalerate

Description

Linalyl isovalerate 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 significant number of articles have been published on Linalyl isovalerate.

CAS Number

1118-27-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate	HMDB
1,6-Octadien-3-ol, 4,7-dimethyl-, isovalerate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl isovalerate	HMDB, MeSH
3,7-Dimethylocta-1,6-dien-3-yl 3-methylbutanoic acid	Generator
FEMA 2646	HMDB
Linalyl 3-methylbutanoate	HMDB
Linalyl iso-valerate	HMDB
Linalyl isovalerate	MeSH
Linalyl isovaleric acid	Generator

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	4.83	ALOGPS
logP	4.52	ChemAxon
logS	-4.5	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	73.13 m³·mol⁻¹	ChemAxon
Polarizability	28.74 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

C15H26O2

IUPAC name

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

InChI Identifier

InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3

InChI Key

WCDGWAIZRYMVOW-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

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
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

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

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.58%; H 10.99%; O 13.42%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Linalyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5d233945f4b2049b1bf8	Spectrum
GC-MS	Linalyl isovalerate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5d233945f4b2049b1bf8	Spectrum
Predicted GC-MS	Linalyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kr-9400000000-5cf51c40b26c5209f235	Spectrum
Predicted GC-MS	Linalyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Linalyl isovalerate, 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	splash10-000i-6890000000-81dd1df734270b2b813e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-45ecee37cbf7b1d7ff1a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-8b09ad266cebe7bb5af0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3590000000-a37f33f38864e03cf24e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-3930000000-84e6a346bfdf03327ad4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fui-8900000000-4bf6b49b6b6dd7f910f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0950000000-2e3f00a472b77aefa5b8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-ecea135b2dc110f7ccc6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fe0-3900000000-c1fe72bf857e60502040	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-7f502a22a8dc244c0ec8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-69a7219c258dc292e77a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nu-9300000000-cf5a2e90ccc189b0469e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

209768

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

240119

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30428

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:CJO30-F

EAFUS ID

2049

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

1118-27-0

GoodScent ID

rw1030641

SuperScent ID

240119

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
apple	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
apricot	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.
citrus	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 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.
peach	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sage	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0