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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:15 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031311
Secondary Accession Numbers
  • HMDB31311
Metabolite Identification
Common NameBenzyl butyl ether
DescriptionBenzyl 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.
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

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 to 224.00 °C. @ 744.00 mm HgThe Good Scents Company Information System
Water Solubility110.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.372 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.6531661259
DarkChem[M-H]-132.72931661259
DeepCCS[M+H]+141.19530932474
DeepCCS[M-H]-137.43730932474
DeepCCS[M-2H]-175.18630932474
DeepCCS[M+Na]+150.51230932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+142.132859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-143.032859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl butyl etherCCCCOCC1=CC=CC=C11619.5Standard polar33892256
Benzyl butyl etherCCCCOCC1=CC=CC=C11258.7Standard non polar33892256
Benzyl butyl etherCCCCOCC1=CC=CC=C11247.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl butyl ether EI-B (Non-derivatized)splash10-0006-9000000000-4c4bbf1c0ee9e3e9d3072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl butyl ether EI-B (Non-derivatized)splash10-0006-9000000000-4c4bbf1c0ee9e3e9d3072018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl butyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-488c1c416360f6571b8d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl butyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 10V, Positive-QTOFsplash10-014i-6900000000-6b48e61198e490705e892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 20V, Positive-QTOFsplash10-0a4l-9200000000-f2f33ffc6fcd60d5b2432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 40V, Positive-QTOFsplash10-0006-9000000000-55294dc7ce867773ee032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 10V, Negative-QTOFsplash10-03di-2900000000-2285fdf7dd76b28f05692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 20V, Negative-QTOFsplash10-08fr-6900000000-479fb2a9f22ea01a234d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 40V, Negative-QTOFsplash10-056r-9200000000-51189d4f11a411c1af0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 10V, Negative-QTOFsplash10-03di-0900000000-ca1b8ca24a2e14bac2d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 20V, Negative-QTOFsplash10-0006-9300000000-ac214538dcb05d6370b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 40V, Negative-QTOFsplash10-004i-9000000000-f12b3549172a59940a672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 10V, Positive-QTOFsplash10-0006-9000000000-83a09b110c49b2194d372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 20V, Positive-QTOFsplash10-0006-9000000000-6dd96e9fb7d3c24100cd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl butyl ether 40V, Positive-QTOFsplash10-0006-9000000000-2bedc96d048f8f6ce8462021-09-24Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1033051
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.. .