Hmdb loader

Showing metabocard for 2-Butoxyethanol (HMDB0031327)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:20 UTC
Update Date2023-02-21 17:20:23 UTC
HMDB IDHMDB0031327
Secondary Accession Numbers
  • HMDB31327
Metabolite Identification
Common Name2-Butoxyethanol
Description2-Butoxyethanol is used in food processing as a processing aid, sanitizer, solvent, etc 2-Butoxyethanol is an organic solvent with the formula C6H14O2. It is a colorless liquid with a sweet, ether-like odour. It is a butyl ether of ethylene glycol, but should not be confused with it. The main use of 2-butoxyethanol is as a solvent in paints and surface coatings, followed by cleaning products and inks. Other products which contain 2-butoxyethanol include acrylic resin formulations, asphalt release agents, firefighting foam, leather protectors, oil spill dispersants, bowling pin and lane degreaser, and photographic strip solutions. 2-Butoxyethanol is a primary ingredient of various whiteboard cleaners, liquid soaps, cosmetics, dry cleaning solutions, lacquers, varnishes, herbicides, and latex paints. It also seems to be excellent at killing most insects and arachnids
Structure
Data?1677000023
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031327 (2-Butoxyethanol)


  Mrv1652303202019012D          

  8  7  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031327 (2-Butoxyethanol)

HMDB0031327
     RDKit          3D
2-Butoxyethanol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.8670    0.7717    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -0.4896   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.4437   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.3152    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.2666   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -0.1479    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.0866    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.0115   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.5517    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.0401   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.5967   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -1.3850    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.6641   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -1.4308   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.3183   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.6411    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.1556    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.0863    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.6930    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.1067    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -1.0126    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    1.7531   -0.0731 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  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0031327 (2-Butoxyethanol)


  Mrv1652303202019012D          

  8  7  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031327

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

> <INCHI_KEY>
POAOYUHQDCAZBD-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.371576650644679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butoxyethan-1-ol

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.7583464376666662

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121320156045886

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457345637455273

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
33.178399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxyethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031327 (2-Butoxyethanol)

HMDB0031327
     RDKit          3D
2-Butoxyethanol
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.8670    0.7717    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -0.4896   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -0.4437   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.3152    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.2666   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -0.1479    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.0866    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.0115   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.5517    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.0401   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    1.5967   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -1.3850    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.6641   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -1.4308   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.3183   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.6411    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.1556    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.0863    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.6930    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.1067    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -1.0126    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    1.7531   -0.0731 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  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
Download

PDB for HMDB0031327 (2-Butoxyethanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    4                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0031327 (2-Butoxyethanol)

COMPND    HMDB0031327
HETATM    1  C1  UNL     1      -2.867   0.772   0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.549  -0.490  -0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.120  -0.444  -1.066  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.177  -0.315   0.096  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.150  -0.267  -0.270  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.910  -0.148   0.894  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.393  -0.087   0.587  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.689   1.012  -0.227  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.786   0.552   1.253  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.913   1.040  -0.047  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.212   1.597  -0.164  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.619  -1.385   0.106  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.271  -0.664  -1.376  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.897  -1.431  -1.564  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.991   0.318  -1.830  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.419   0.641   0.624  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.293  -1.156   0.809  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.759  -1.086   1.495  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.560   0.693   1.499  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.908   0.107   1.558  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.714  -1.013   0.117  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.032   1.753  -0.073  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22
END
Download

SMILES for HMDB0031327 (2-Butoxyethanol)

CCCCOCCO
Download

INCHI for HMDB0031327 (2-Butoxyethanol)

InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxyethyl N-butyl etherChEBI
3-Oxa-1-heptanolChEBI
BuOCH2ch2ohChEBI
ButoxyethanolChEBI
Butyl cellosolveChEBI
Butyl glycolChEBI
Butyl oxitolChEBI
Ethylene glycol butyl etherChEBI
Ethylene glycol mono-N-butyl etherChEBI
Ethylene glycol monobutyl etherChEBI
Glycol butyl etherChEBI
N-ButoxyethanolChEBI
O-Butyl ethylene glycolChEBI
2-Butossi-etanoloHMDB
2-Butoxy ethanolHMDB
2-BUTOXY ethanol (ethylene glycol monobutyl ether)HMDB
2-Butoxy-1-ethanolHMDB
2-Butoxy-aethanolHMDB
2-Butoxy-ethanolHMDB
2-Butoxyethan-1-olHMDB
2-Butoxyethanol (butyl cellosolve)HMDB
2-Butoxyethanol (ethylene glycol monobutyl ether)HMDB
2-N-Butoxy-1-ethanolHMDB
2-N-ButoxyethanolHMDB
beta-ButoxyethanolHMDB
BUCSHMDB
Butoksyetylowy alkoholHMDB
ButyglycolHMDB
Butyl 2-hydroxyethyl etherHMDB
Butyl cellu-solHMDB
Butyl icinolHMDB
Butyl monoether glycolHMDB
ButylcellosolveHMDB
ButylcelosolvHMDB
ButylglycolHMDB
ButyloxitolHMDB
Chimec NRHMDB
Dowanol ebHMDB
Eb solventHMDB
EGBEHMDB
EgmbeHMDB
Ek tasolve eb solventHMDB
Ektasolve ebHMDB
Ektasolve eb solventHMDB
Eter monobutilico del etilenglicolHMDB
Ether alcoholHMDB
Ether monobutylique de l'ethyleneglycolHMDB
Ethylene glycol mono butyl etherHMDB
Ethylene glycol monobutyl ether (egbe)(2-butoxyet)HMDB
Ethylene glycol N-butyl etherHMDB
Ethylene glycol, monobutyl etherHMDB
Ethyleneglycol monobutyl etherHMDB
g Lycol ether ebHMDB
Gafcol ebHMDB
Glycol ether ebHMDB
Glycol ether eb acetateHMDB
Glycol monobutyl etherHMDB
Jeffersol ebHMDB
Minex BDHHMDB
Monobutyl ether OF ethylene glycolHMDB
Monobutyl ethylene glycol etherHMDB
Monobutyl glycol etherHMDB
N-Butoxyethanol sodium saltHMDB
N-Butyl cellosolveHMDB
Poly-solv ebHMDB
Chemical FormulaC6H14O2
Average Molecular Weight118.1742
Monoisotopic Molecular Weight118.099379692
IUPAC Name2-butoxyethan-1-ol
Traditional Namebutoxyethanol
CAS Registry Number111-76-2
SMILES
CCCCOCCO
InChI Identifier
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
InChI KeyPOAOYUHQDCAZBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-74.8 °CNot Available
Boiling Point168.40 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.83Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility76.5 g/LALOGPS
logP0.78ALOGPS
logP0.76ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.18 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings0ChemAxon
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]+124.60831661259
DarkChem[M-H]-121.0731661259
DeepCCS[M+H]+134.46430932474
DeepCCS[M-H]-131.58930932474
DeepCCS[M-2H]-168.01230932474
DeepCCS[M+Na]+142.88430932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-134.832859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ButoxyethanolCCCCOCCO1404.3Standard polar33892256
2-ButoxyethanolCCCCOCCO887.2Standard non polar33892256
2-ButoxyethanolCCCCOCCO904.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Butoxyethanol,1TMS,isomer #1CCCCOCCO[Si](C)(C)C1061.2Semi standard non polar33892256
2-Butoxyethanol,1TBDMS,isomer #1CCCCOCCO[Si](C)(C)C(C)(C)C1268.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Butoxyethanol EI-B (Non-derivatized)splash10-0a4i-9000000000-b90ed32396f13e81b9742017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Butoxyethanol CI-B (Non-derivatized)splash10-014i-0900000000-cce152f1d2586d1d2b152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Butoxyethanol EI-B (Non-derivatized)splash10-0a4i-9000000000-5b26a54363815eed68aa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Butoxyethanol EI-B (Non-derivatized)splash10-0a4i-9000000000-b90ed32396f13e81b9742018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Butoxyethanol CI-B (Non-derivatized)splash10-014i-0900000000-cce152f1d2586d1d2b152018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Butoxyethanol EI-B (Non-derivatized)splash10-0a4i-9000000000-5b26a54363815eed68aa2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butoxyethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-055e-9000000000-4bc4c78979feb7a936fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butoxyethanol GC-MS (1 TMS) - 70eV, Positivesplash10-0g70-9400000000-b1cfb4a2c8a4a3cd04442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butoxyethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 4V, positive-QTOFsplash10-06r2-9100000000-9ca55ec0519f43dd019d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 5V, positive-QTOFsplash10-06r2-9000000000-857dde35ae681bda3d782020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 7V, positive-QTOFsplash10-052b-9000000000-acfb670e155b8a68b2222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 10V, positive-QTOFsplash10-052b-9000000000-0df2eaac5c037254ca712020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 15V, positive-QTOFsplash10-0002-9000000000-ae23aebac426b11976432020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 17V, positive-QTOFsplash10-0002-9000000000-b330ce860102fa3dad942020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 20V, positive-QTOFsplash10-0002-9000000000-96294c5d422b9ed294d92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 23V, positive-QTOFsplash10-0002-9000000000-8f85841d89776b7126412020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 25V, positive-QTOFsplash10-0005-9000000000-27894f73f5639e7aca3c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 27V, positive-QTOFsplash10-0002-9000000000-519af6bd841092769c102020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 30V, positive-QTOFsplash10-0005-9000000000-e9b3c41bd7491284a99b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 33V, positive-QTOFsplash10-0005-9000000000-f9118f238deda1ca2d0d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 35V, positive-QTOFsplash10-0005-9000000000-0a0d39e0f11d58fcdd392020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 40V, positive-QTOFsplash10-000e-9000000000-01750c846375d7a2fd9f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Butoxyethanol QTOF 45V, positive-QTOFsplash10-000m-9000000000-8882e145f0e838ca056e2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 10V, Positive-QTOFsplash10-014i-3900000000-7e5510dd6a2109cef7372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 20V, Positive-QTOFsplash10-0a4i-9300000000-243c5694676c56febada2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 40V, Positive-QTOFsplash10-0a4i-9000000000-599a38b76a51e584e4fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 10V, Negative-QTOFsplash10-014i-4900000000-6ab24f579d778a4b37ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 20V, Negative-QTOFsplash10-014i-9400000000-546a6675ceaed44aa6422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 40V, Negative-QTOFsplash10-0006-9000000000-178f016dcc4e654a65c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 10V, Negative-QTOFsplash10-00di-9200000000-89ce4eae9d67a431b7cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 20V, Negative-QTOFsplash10-0600-9200000000-b5f9f7dbea4d41cbd8dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 40V, Negative-QTOFsplash10-0a4l-9000000000-7fefeb01f6629d79f1902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butoxyethanol 10V, Positive-QTOFsplash10-0a4i-9000000000-ef6d91db183f65996c392021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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+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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003389
KNApSAcK IDNot Available
Chemspider ID13836399
KEGG Compound IDC19355
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Butoxyethanol
METLIN IDNot Available
PubChem Compound8133
PDB IDNot Available
ChEBI ID63921
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1172791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .