Showing Compound Eugenyl formate (FDB017030)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:48 UTC

Update date

2015-07-20 23:34:57 UTC

Primary ID

FDB017030

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Eugenyl formate

Description

Eugenyl formate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Eugenyl formate is a dry, orris, and warm tasting compound. Based on a literature review very few articles have been published on Eugenyl formate.

CAS Number

10031-96-6

Structure

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

Synonyms

Synonym	Source
Eugenyl formic acid	Generator
2-Methoxy-4-(2-propenyl)phenyl formate	HMDB
4-(2-Propen-1-yl)-2-methoxyphenyl formate	HMDB
4-(2-Propenyl)-2-methoxyphenyl formate	HMDB
4-Allyl-2-methoxyphenol formate	HMDB
4-Allyl-2-methoxyphenyl formate	HMDB
Eugenol formate	HMDB
FEMA 2473	HMDB
Phenol, 2-methoxy-4-(2-propenyl)-, formate	HMDB
Phenol, 4-allyl-2-methoxy-, formate	HMDB
Phenol, 4-allyl-2-methoxy-, formate (ester)	HMDB
2-Methoxy-4-(prop-2-en-1-yl)phenyl formic acid	Generator
Eugenyl formate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.47	ChemAxon
logS	-2.9	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	5	ChemAxon
Refractivity	53.45 m³·mol⁻¹	ChemAxon
Polarizability	20.07 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

C11H12O3

IUPAC name

2-methoxy-4-(prop-2-en-1-yl)phenyl formate

InChI Identifier

InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3,5-8H,1,4H2,2H3

InChI Key

JUTKIGGQRLHTJN-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

192.2112

Monoisotopic Molecular Weight

192.07864425

Classification

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.74%; H 6.29%; O 24.97%	DFC
Melting Point	Not Available
Boiling Point	Bp 270°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Eugenyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03fr-1900000000-7e1923d97b997bacb467	Spectrum
Predicted GC-MS	Eugenyl formate, 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	splash10-0006-0900000000-eac704451b42d1abc1f7	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-2900000000-468c3c148a0744c2e4a1	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lv-8900000000-0cdc4b5f3ee8a17ac10b	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-038726776888bd320d3a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-6fbe4e556bdc9ef28319	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-a91be486daca0d765962	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dm-0900000000-20675cd2e88fd80eec6e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0012-0900000000-412a284147a32da260e8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kv-7900000000-f863f1a7be799450f176	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-11ea72e9c08227a92df9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-0900000000-b1fd57bfc31b7fdc950d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00p3-7900000000-d06233777272e69493a7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

23220

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24835

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37877

CRC / DFC (Dictionary of Food Compounds) ID

HDW90-Y:KVX28-T

EAFUS ID

1329

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

rw1023531

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
warm	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.
orris	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Eugenyl formate (FDB017030)

Structure for FDB017030 (Eugenyl formate)