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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:15 UTC
Update Date2019-07-23 06:08:28 UTC
HMDB IDHMDB0031311
Secondary Accession Numbers
  • HMDB31311
Metabolite Identification
Common NameBenzyl butyl ether
DescriptionBenzyl butyl ether, also known as butyl benzyl ether or (butoxymethyl)benzene, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl butyl ether is a floral and rose tasting compound. Outside of the human body, Benzyl butyl ether has been detected, but not quantified in, mushrooms and nuts. This could make benzyl butyl ether a potential biomarker for the consumption of these foods.
Structure
Data?1563862108
Synonyms
ValueSource
(Butoxymethyl)-benzeneHMDB
(Butoxymethyl)benzeneHMDB
(Butoxymethyl)benzene, 9ciHMDB
1-BenzyloxybutaneHMDB
a-ButoxytolueneHMDB
Benzyl N-butyl etherHMDB
Butoxy tolueneHMDB
Butyl benzyl etherHMDB
Ether, benzyl butylHMDB
Ether, benzyl N-butylHMDB
FEMA 2139HMDB
N-Butyl benzyl etherHMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name(butoxymethyl)benzene
Traditional Namebenzene, (butoxymethyl)-
CAS Registry Number588-67-0
SMILES
CCCCOCC1=CC=CC=C1
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 KeyMAYUYFCAPVDYBQ-UHFFFAOYSA-N
Chemical Taxonomy
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).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP3.32ALOGPS
logP3.17ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.5 m³·mol⁻¹ChemAxon
Polarizability20.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4c4bbf1c0ee9e3e9d307Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4c4bbf1c0ee9e3e9d307Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-488c1c416360f6571b8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6900000000-6b48e61198e490705e89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9200000000-f2f33ffc6fcd60d5b243Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-55294dc7ce867773ee03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-2285fdf7dd76b28f0569Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-6900000000-479fb2a9f22ea01a234dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9200000000-51189d4f11a411c1af0dSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003368
KNApSAcK IDNot Available
Chemspider ID55081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61134
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wu HH, Tian L, Chen G, Xu N, Wang YN, Sun S, Pei YH: Six compounds from marine fungus Y26-02. J Asian Nat Prod Res. 2009 Aug;11(8):748-51. doi: 10.1080/10286020903025783. [PubMed:20183318 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .