Showing Compound Benzyl butyl ether (FDB003368)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:46 UTC

Update date

2019-11-26 02:59:04 UTC

Primary ID

FDB003368

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl butyl ether

Description

Benzyl butyl ether belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Benzyl butyl ether is a floral and rose tasting compound. Benzyl butyl ether has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), mushrooms, nuts, and oyster mushrooms (Pleurotus ostreatus). This could make benzyl butyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl butyl ether.

CAS Number

588-67-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(Butoxymethyl)-benzene	HMDB
(Butoxymethyl)benzene	HMDB
(butoxymethyl)benzene	biospider
(Butoxymethyl)benzene, 9ci	HMDB
(Butoxymethyl)benzene, 9CI	db_source
1-Benzyloxybutane	HMDB
a-Butoxytoluene	HMDB
Benzene, (butoxymethyl)-	biospider
Benzyl N-butyl ether	HMDB
Benzyl n-butyl ether	biospider

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.32	ALOGPS
logP	3.17	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-4.2	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	5	ChemAxon
Refractivity	51.5 m³·mol⁻¹	ChemAxon
Polarizability	20.26 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

C11H16O

IUPAC name

(butoxymethyl)benzene

InChI Identifier

InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI Key

MAYUYFCAPVDYBQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCOCC1=CC=CC=C1

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

Classification

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 92°	DFC
Charge	Not Available
Density	d204 0.92	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 80.44%; H 9.82%; O 9.74%	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	Benzyl butyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4c4bbf1c0ee9e3e9d307	Spectrum
GC-MS	Benzyl butyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4c4bbf1c0ee9e3e9d307	Spectrum
Predicted GC-MS	Benzyl butyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-488c1c416360f6571b8d	Spectrum
Predicted GC-MS	Benzyl butyl 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	splash10-014i-6900000000-6b48e61198e490705e89	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9200000000-f2f33ffc6fcd60d5b243	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-55294dc7ce867773ee03	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-2285fdf7dd76b28f0569	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-6900000000-479fb2a9f22ea01a234d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9200000000-51189d4f11a411c1af0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-ca1b8ca24a2e14bac2d6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9300000000-ac214538dcb05d6370b6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f12b3549172a59940a67	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-83a09b110c49b2194d37	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-6dd96e9fb7d3c24100cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2bedc96d048f8f6ce846	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55081

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61134

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31311

CRC / DFC (Dictionary of Food Compounds) ID

CWL43-J:CWL43-J

EAFUS ID

314

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

rw1033051

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