Showing Compound Phenethyl isoamyl ether (FDB021775)

Record Information

Version

1.0

Creation date

2011-03-30 21:42:21 UTC

Update date

2018-05-29 01:52:28 UTC

Primary ID

FDB021775

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Phenethyl isoamyl ether

Description

Phenethyl isoamyl ether belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenethyl isoamyl ether is a cool, fresh, and green tasting compound. Phenethyl isoamyl ether is found, on average, in the highest concentration within beer. This could make phenethyl isoamyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl isoamyl ether.

CAS Number

56011-02-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Phenylethanol	HMDB
3-Methylbutyl ether	HMDB
Isoamyl phenethyl ether	HMDB
[2-(3-Methylbutoxy)ethyl]benzene, 9ci	HMDB
[2-(3-Methylbutoxy)ethyl]benzene, 9CI	db_source
2-Phenylethanol; 3-Methylbutyl ether	db_source
Phenethyl isoamyl ether	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	4.14	ALOGPS
logP	3.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.8 m³·mol⁻¹	ChemAxon
Polarizability	24.15 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

C13H20O

IUPAC name

[2-(3-methylbutoxy)ethyl]benzene

InChI Identifier

InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

InChI Key

BHQBQWOZHYUVTL-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCOCCC1=CC=CC=C1

Average Molecular Weight

192.302

Monoisotopic Molecular Weight

192.151415264

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	Liq. with sweet flowery odour	DFC
Mass Composition	C 81.20%; H 10.48%; O 8.32%	DFC
Melting Point	Not Available
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
GC-MS	Phenethyl isoamyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-96a5ee8af514cf724658	Spectrum
GC-MS	Phenethyl isoamyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-96a5ee8af514cf724658	Spectrum
Predicted GC-MS	Phenethyl isoamyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-43e887acc8e19081d7f7	Spectrum
Predicted GC-MS	Phenethyl isoamyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phenethyl isoamyl ether, 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	splash10-0006-2900000000-7f7b51df0d7e100a53ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-7900000000-917c2670f276ea51cfdc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-ef1cd21357a0851df930	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-fe9464520e4ec1bdc5bb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-7900000000-c8b00f372c36984e26f5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059f-9200000000-b61d1e8bd11bb20d9cfe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-5900000000-537cb2d64d3bc30ef743	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8900000000-eba63c322335a94b1c53	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9600000000-e752b6241e5936d0ed5d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-5900000000-617ad73b1a9efd15f3b0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9400000000-878bca1c7e993c8d5f9f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9100000000-4f5ec2c675f82d4b3d56	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

83048

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

91978

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41615

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:MGX20-G

EAFUS ID

Not Available

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

rw1019291

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
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spring	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cool	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.