Showing Compound Guaicyl phenylacetate (FDB016806)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:39 UTC

Update date

2015-07-20 23:32:43 UTC

Primary ID

FDB016806

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Guaicyl phenylacetate

Description

Guaicyl phenylacetate 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. Guaicyl phenylacetate is a balsam, floral, and heavy tasting compound. Based on a literature review very few articles have been published on Guaicyl phenylacetate.

CAS Number

4112-89-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Guaicyl phenylacetic acid	Generator
2-Methoxyphenyl phenylacetate	HMDB
Acetic acid, phenyl-, O-methoxyphenyl ester	HMDB
Benzeneacetic acid, 2-methoxyphenyl ester	HMDB
FEMA 2535	HMDB
Guaiacol phenylacetate	HMDB
Guaiacyl phenyl acetate	HMDB
Guaiacyl phenylacetate	HMDB
O-Methoxyphenyl phenylacetate	HMDB
O-Methylcatechol acetate	HMDB
2-Methoxyphenyl 2-phenylacetic acid	Generator
Acetic acid, phenyl-, o-methoxyphenyl ester	biospider
Benzeneacetic Acid, 2-methoxyphenyl Ester	biospider
Guaicyl phenylacetate	db_source
Methoxyphenyl phenylacetate, o-	biospider
Methylcatechol acetate, o-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.26	ChemAxon
logS	-4.6	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	68.38 m³·mol⁻¹	ChemAxon
Polarizability	25.65 Å³	ChemAxon
Number of Rings	2	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

C15H14O3

IUPAC name

2-methoxyphenyl 2-phenylacetate

InChI Identifier

InChI=1S/C15H14O3/c1-17-13-9-5-6-10-14(13)18-15(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChI Key

KNVYLIIBQXVDKC-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1

Average Molecular Weight

242.2699

Monoisotopic Molecular Weight

242.094294314

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
Monocyclic benzene moiety
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

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 74.36%; H 5.82%; O 19.81%	DFC
Melting Point	Mp 32°	DFC
Boiling Point	Not Available
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	Guaicyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-0a874cb5c2b886d6eac9	Spectrum
Predicted GC-MS	Guaicyl phenylacetate, 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	splash10-0006-1690000000-2560c199a758ce95d91c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016u-2910000000-39fe61f595734fbd9fad	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9800000000-1bbfaaf8e2ef7a5a7f5a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0490000000-08a03341711fcfbea5f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fu-1940000000-7d9386161dd048fdc121	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-4843f7527908d31bc934	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00mo-4930000000-7ab45d72895f3df79ba3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-ef2dd842509d58dc3955	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-ef107f7a04cbdd89a5de	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-0960000000-1e7b8fb7f56e8f5ad0e5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-a9fb9a44b83487716b5c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-6e0abbea0aa7af46d259	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55267

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61331

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37679

CRC / DFC (Dictionary of Food Compounds) ID

HBN48-K:KTH40-B

EAFUS ID

1551

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

rw1010001

SuperScent ID

61331

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
smoky	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
heavy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	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.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoked	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sausage	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.