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Showing metabocard for 2-Butoxyethanol (HMDB0031327)

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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
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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
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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
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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

$$$$
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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
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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
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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
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SMILES for HMDB0031327 (2-Butoxyethanol)

CCCCOCCO
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INCHI for HMDB0031327 (2-Butoxyethanol)

InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
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
Predicted Chromatographic Properties
Spectra
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)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .