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Showing metabocard for 2-Ethoxybutane (HMDB0031326)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:20 UTC
Update Date2023-02-21 17:20:23 UTC
HMDB IDHMDB0031326
Secondary Accession Numbers
  • HMDB31326
Metabolite Identification
Common Name2-Ethoxybutane
Description2-Ethoxybutane 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. 2-Ethoxybutane is a berry, floral, and woody tasting compound. Based on a literature review very few articles have been published on 2-Ethoxybutane.
Structure
Data?1677000023
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031326 (2-Ethoxybutane)


  Mrv0541 05061305522D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031326 (2-Ethoxybutane)

HMDB0031326
     RDKit          3D
2-Ethoxybutane
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3104   -0.8754   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5551   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.6782   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.3795   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.6946    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.6184   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.0367    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.0547    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.5509   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -1.1118    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.7232   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.2769    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.0844    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.8593    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.5632   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.6691   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.5213   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.1685   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.9100    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.2146    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.4212   -0.6952 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
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0031326 (2-Ethoxybutane)


  Mrv0541 05061305522D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031326

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
VSCUCHUDCLERMY-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.060675409570097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxybutane

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.777262764

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140530095902485

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.452499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane, 2-ethoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031326 (2-Ethoxybutane)

HMDB0031326
     RDKit          3D
2-Ethoxybutane
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3104   -0.8754   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5551   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.6782   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.3795   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.6946    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.6184   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.0367    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.0547    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.5509   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -1.1118    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.7232   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.2769    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.0844    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.8593    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.5632   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.6691   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.5213   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.1685   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.9100    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.2146    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.4212   -0.6952 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
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0031326 (2-Ethoxybutane)

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031326 (2-Ethoxybutane)

COMPND    HMDB0031326
HETATM    1  C1  UNL     1       2.310  -0.875  -0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.103   0.555  -0.525  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.842   0.678  -1.045  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.189   0.379  -0.157  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.964   1.695   0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.086  -0.618  -0.847  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.257  -1.037   0.005  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.403  -1.055   0.008  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.897  -1.551  -0.867  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.779  -1.112   0.865  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.817   0.723  -1.365  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.329   1.277   0.285  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.137   0.084   0.838  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.231   1.859   1.083  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.375   2.563  -0.300  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.868   1.669  -0.637  1.00  0.00           H  
HETATM   17  H10 UNL     1      -0.490  -1.521  -1.050  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.450  -0.168  -1.776  1.00  0.00           H  
HETATM   19  H12 UNL     1      -1.967  -1.910   0.631  1.00  0.00           H  
HETATM   20  H13 UNL     1      -2.703  -0.215   0.581  1.00  0.00           H  
HETATM   21  H14 UNL     1      -3.038  -1.421  -0.695  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    6   13
CONECT    5   14   15   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0031326 (2-Ethoxybutane)

CCOC(C)CC
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INCHI for HMDB0031326 (2-Ethoxybutane)

InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-butaneHMDB
Ether, sec-butyl ethylHMDB
Ethyl sec-butyl etherHMDB
FEMA 3131HMDB
Sec-butyl ethyl etherHMDB
Sec-C4H9OC2H5HMDB
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Name2-ethoxybutane
Traditional Namebutane, 2-ethoxy-
CAS Registry Number2679-87-0
SMILES
CCOC(C)CC
InChI Identifier
InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3
InChI KeyVSCUCHUDCLERMY-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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point81.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2452 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.904 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.79 g/LALOGPS
logP2.08ALOGPS
logP1.78ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.45 m³·mol⁻¹ChemAxon
Polarizability13.06 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]+121.30931661259
DarkChem[M-H]-116.66331661259
DeepCCS[M+H]+130.34130932474
DeepCCS[M-H]-128.36930932474
DeepCCS[M-2H]-164.02530932474
DeepCCS[M+Na]+138.64430932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-140.332859911

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, 2022.3.29 minutes32390414
Predicted by Siyang on May 30, 202215.8023 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid40.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1892.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid617.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid229.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid409.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid643.5 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 Acid654.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)154.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1247.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid440.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1416.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid462.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate518.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA572.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water63.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthoxybutaneCCOC(C)CC788.0Standard polar33892256
2-EthoxybutaneCCOC(C)CC639.9Standard non polar33892256
2-EthoxybutaneCCOC(C)CC636.8Semi standard non polar33892256
Spectra
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 IDFDB003388
KNApSAcK IDNot Available
Chemspider ID16628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17586
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013341
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.. .