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Showing metabocard for Benzyl ethyl ether (HMDB0031312)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:16 UTC
Update Date2023-02-21 17:20:20 UTC
HMDB IDHMDB0031312
Secondary Accession Numbers
  • HMDB31312
Metabolite Identification
Common NameBenzyl ethyl ether
DescriptionBenzyl ethyl 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 ethyl ether is a fruity, pineapple, and powerful tasting compound. Benzyl ethyl ether has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make benzyl ethyl ether a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl ethyl ether.
Structure
Data?1677000020
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031312 (Benzyl ethyl ether)


  Mrv0541 05061305522D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031312 (Benzyl ethyl ether)

HMDB0031312
     RDKit          3D
Benzyl ethyl ether
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1551    1.0383   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.4639    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.7970    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.4748    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.7617    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -0.8832    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.2350    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.5157   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.6434   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.0023   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.2657   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.4465    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.8202   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.4809    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.0906    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.6486    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.4513   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.4873    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.3559    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0098   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.2419   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.0800   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0031312 (Benzyl ethyl ether)


  Mrv0541 05061305522D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031312

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
AXPZDYVDTMMLNB-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.08487856604567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethoxymethyl)benzene

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.205830507

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152266832713134

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
42.37370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl ethyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031312 (Benzyl ethyl ether)

HMDB0031312
     RDKit          3D
Benzyl ethyl ether
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1551    1.0383   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.4639    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.7970    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -1.4748    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.7617    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -0.8832    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.2350    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.5157   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.6434   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.0023   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.2657   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    1.4465    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.8202   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    0.4809    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.0906    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.6486    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.4513   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.4873    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.3559    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.0098   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.2419   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.0800   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0031312 (Benzyl ethyl ether)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   10                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    9   10                                                       
CONECT    9    6    7    8                                                  
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031312 (Benzyl ethyl ether)

COMPND    HMDB0031312
HETATM    1  C1  UNL     1       3.155   1.038  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.906   0.464   0.588  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.716  -0.797   0.073  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.621  -1.475   0.530  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.642  -0.762   0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.699  -0.883   1.086  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.872  -0.235   0.794  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.979   0.516  -0.352  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.935   0.643  -1.232  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.760  -0.002  -0.946  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.712   0.266  -0.622  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.866   1.447   0.691  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.876   1.820  -0.788  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.953   0.481   1.698  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.036   1.091   0.315  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.645  -1.649   1.632  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.564  -2.451  -0.015  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.584  -1.487   1.988  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.683  -0.356   1.513  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.900   1.010  -0.557  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.075   1.242  -2.110  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.076   0.080  -1.623  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5   16   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for HMDB0031312 (Benzyl ethyl ether)

CCOCC1=CC=CC=C1
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INCHI for HMDB0031312 (Benzyl ethyl ether)

InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Ethoxymethyl)-benzeneHMDB
(Ethoxymethyl)benzeneHMDB
(Ethoxymethyl)benzene, 9ciHMDB
Benzyl ethyl oxideHMDB
Ether, benzyl ethylHMDB
Ether, benzyl ethyl (8ci)HMDB
Ethoxymethyl-benzeneHMDB
Ethyl benzyl etherHMDB
FEMA 2144HMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name(ethoxymethyl)benzene
Traditional Namebenzyl ethyl ether
CAS Registry Number539-30-0
SMILES
CCOCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyAXPZDYVDTMMLNB-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point87.00 to 88.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility1242 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.16Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP2.38ALOGPS
logP2.21ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.37 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.61131661259
DarkChem[M-H]-125.89831661259
DeepCCS[M+H]+129.53330932474
DeepCCS[M-H]-126.41630932474
DeepCCS[M-2H]-163.40130932474
DeepCCS[M+Na]+138.32830932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-134.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.6 minutes32390414
Predicted by Siyang on May 30, 202215.5833 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.8 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2116.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid580.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid368.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid634.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid679.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)135.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1334.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid480.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1357.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid447.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate489.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA491.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water41.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl ethyl etherCCOCC1=CC=CC=C11372.3Standard polar33892256
Benzyl ethyl etherCCOCC1=CC=CC=C11060.1Standard non polar33892256
Benzyl ethyl etherCCOCC1=CC=CC=C11065.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl ethyl ether EI-B (Non-derivatized)splash10-0006-9000000000-8b4140c12301419c1c802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl ethyl ether EI-B (Non-derivatized)splash10-0006-9000000000-8b4140c12301419c1c802018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl ethyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2987d79e9713706b090f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl ethyl 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 ethyl ether 10V, Positive-QTOFsplash10-000i-4900000000-2dcd1ac18a23bc16a6512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Positive-QTOFsplash10-000f-9500000000-f3a153bb5473d148a6582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Positive-QTOFsplash10-0006-9000000000-40834f7a1014a46ed6922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 10V, Negative-QTOFsplash10-000i-1900000000-3bae85b308b7fd30a6822016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Negative-QTOFsplash10-000i-6900000000-0b91109f090201090f1d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Negative-QTOFsplash10-004j-9100000000-dabd7bd41c58090fd9132016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 10V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Positive-QTOFsplash10-0006-9000000000-ffd11be648980dc82ace2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 10V, Negative-QTOFsplash10-002o-9400000000-8ccbeb2e87ae9226cd822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 20V, Negative-QTOFsplash10-0006-9000000000-f39da7e162591156c3232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl ethyl ether 40V, Negative-QTOFsplash10-002f-9000000000-f8a374ff4eb3024041ba2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003369
KNApSAcK IDNot Available
Chemspider ID21105860
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10873
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Arumugam S, Popik VV: Dual reactivity of hydroxy- and methoxy- substituted o-quinone methides in aqueous solutions: hydration versus tautomerization. J Org Chem. 2010 Nov 5;75(21):7338-46. doi: 10.1021/jo101613t. [PubMed:20925363 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .