Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2018-05-28 22:44:19 UTC
Primary IDFDB003368
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl butyl ether
DescriptionConstituent of the aroma of roasted cashew and some edible mushrooms. Flavouring agent. Benzyl butyl ether is found in mushrooms and nuts.
CAS Number588-67-0
Structure
Thumb
Synonyms
SynonymSource
(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
(Butoxymethyl)benzeneHMDB
(butoxymethyl)benzenebiospider
(Butoxymethyl)benzene, 9CIdb_source
Benzene, (butoxymethyl)-biospider
Benzyl n-butyl etherbiospider
Ether, benzyl n-butylbiospider
N-butyl benzyl etherbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H16O
IUPAC name(butoxymethyl)benzene
InChI IdentifierInChI=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
Isomeric SMILESCCCCOCC1=CC=CC=C1
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
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).
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.44%; H 9.82%; O 9.74%DFC
Melting PointNot Available
Boiling PointBp10 92°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.92DFC
Refractive Indexn20D 1.4833DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4c4bbf1c0ee9e3e9d307View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4c4bbf1c0ee9e3e9d307View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-488c1c416360f6571b8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6900000000-6b48e61198e490705e89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9200000000-f2f33ffc6fcd60d5b243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-55294dc7ce867773ee03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-2285fdf7dd76b28f0569View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-6900000000-479fb2a9f22ea01a234dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9200000000-51189d4f11a411c1af0dView in MoNA
ChemSpider ID55081
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61134
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31311
CRC / DFC (Dictionary of Food Compounds) IDCWL43-J:CWL43-J
EAFUS ID314
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033051
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference