Showing Compound Eugenyl isovalerate (FDB012394)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:09 UTC

Update date

2018-05-28 23:36:24 UTC

Primary ID

FDB012394

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Eugenyl isovalerate

Description

Eugenyl isovalerate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Eugenyl isovalerate is a clove and fruity tasting compound. Based on a literature review very few articles have been published on Eugenyl isovalerate.

CAS Number

61114-24-7

Structure

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

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.36	ALOGPS
logP	3.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.72 m³·mol⁻¹	ChemAxon
Polarizability	27.81 Å³	ChemAxon
Number of Rings	1	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

C15H20O3

IUPAC name

2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate

InChI Identifier

InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3

InChI Key

PLUVLWUSXQCTNH-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C1

Average Molecular Weight

248.3175

Monoisotopic Molecular Weight

248.141244506

Classification

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

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 72.55%; H 8.12%; O 19.33%	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
Predicted GC-MS	Eugenyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0btl-9720000000-f019ade62755df2b486c	Spectrum
Predicted GC-MS	Eugenyl 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	splash10-0002-5590000000-baf2a3270b9b7611dbe4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kk-9720000000-b7e3c3d538c62c6abb8b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9500000000-fcbfd064f121625fc92d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2590000000-e5ee175213a6bd28b1e3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01pk-2930000000-0894d38bdfcf0eda9817	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-5900000000-bb6510a8fa65e06c9b73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1490000000-981f056a9adf136263ac	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-8900000000-0e146cf34dd70bc96d05	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8900000000-679127fa8130ff59e392	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0590000000-d8bdb8b9686ee3e1639c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-5940000000-d9024515e4dd66957f3d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9330000000-48bfea82425204509263	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2342161

ChEMBL ID

Not Available

KEGG Compound ID

C05119

Pubchem Compound ID

3085213

Pubchem Substance ID

Not Available

ChEBI ID

27462

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34123

CRC / DFC (Dictionary of Food Compounds) ID

HDW90-Y:HGS53-Q

EAFUS ID

1330

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

rw1476571

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

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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
clove	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.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference