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Showing metabocard for 2-Ethylbutyl acetate (HMDB0031703)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:56 UTC
Update Date2023-02-21 17:21:12 UTC
HMDB IDHMDB0031703
Secondary Accession Numbers
  • HMDB31703
Metabolite Identification
Common Name2-Ethylbutyl acetate
Description2-Ethylbutyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Ethylbutyl acetate is a sweet, apricot, and banana tasting compound. Based on a literature review very few articles have been published on 2-Ethylbutyl acetate.
Structure
Data?1677000072
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031703 (2-Ethylbutyl acetate)


  Mrv0541 05061306052D          

 10  9  0  0  0  0            999 V2000
   -2.4750   -1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031703 (2-Ethylbutyl acetate)

HMDB0031703
     RDKit          3D
2-Ethylbutyl acetate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.5549    1.9994    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.8077    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.4520    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.5898    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -1.8719   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.7243    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    0.3225    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.2626   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    1.3007   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.7660   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.9606    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.0800   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    1.9905    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.0488    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.6405   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.3083    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.5193    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -1.3151    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.9356   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -1.2128   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -1.8401   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.9414   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.6317    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    0.9829    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.4697   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    2.2424    0.1722 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0031703 (2-Ethylbutyl acetate)


  Mrv0541 05061306052D          

 10  9  0  0  0  0            999 V2000
   -2.4750   -1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031703

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3

> <INCHI_KEY>
HQLKZWRSOHTERR-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.951029977694887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutyl acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.0559888476666663

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994418480506119

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.359

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butanol, 2-ethyl-, acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031703 (2-Ethylbutyl acetate)

HMDB0031703
     RDKit          3D
2-Ethylbutyl acetate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.5549    1.9994    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.8077    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.4520    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.5898    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -1.8719   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.7243    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    0.3225    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.2626   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    1.3007   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.7660   -1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.9606    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.0800   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    1.9905    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.0488    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.6405   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.3083    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.5193    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -1.3151    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.9356   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -1.2128   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -1.8401   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.9414   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.6317    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    0.9829    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.4697   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    2.2424    0.1722 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0031703 (2-Ethylbutyl acetate)

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      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   1.334   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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    8   10                                                       
CONECT    7    3    9   10                                                  
CONECT    8    4    5    6                                                  
CONECT    9    7                                                            
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031703 (2-Ethylbutyl acetate)

COMPND    HMDB0031703
HETATM    1  C1  UNL     1      -0.555   1.999   0.378  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.466   0.808   0.305  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.839  -0.452   0.801  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.806  -1.590   0.696  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.280  -1.872  -0.689  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.460  -0.724   0.079  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.393   0.322   0.267  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.644   0.263  -0.314  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.674   1.301  -0.173  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.896  -0.766  -1.009  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.127   2.961   0.444  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.074   2.080  -0.532  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.102   1.991   1.272  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.397   1.049   0.818  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.738   0.641  -0.777  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.626  -0.308   1.892  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.351  -2.519   1.135  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.700  -1.315   1.308  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.659  -2.936  -0.695  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.134  -1.213  -0.945  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.496  -1.840  -1.464  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.268  -0.941  -0.977  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.916  -1.632   0.561  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.410   0.983   0.588  1.00  0.00           H  
HETATM   25  H15 UNL     1       4.159   1.470  -1.166  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.179   2.242   0.172  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    6   16
CONECT    4    5   17   18
CONECT    5   19   20   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   24   25   26
END
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SMILES for HMDB0031703 (2-Ethylbutyl acetate)

CCC(CC)COC(C)=O
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INCHI for HMDB0031703 (2-Ethylbutyl acetate)

InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethylbutyl acetic acidGenerator
Acetic acid, 2-ethylbutyl esterHMDB
beta-Ethylbutyl acetateHMDB
FEMA 2425HMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-ethylbutyl acetate
Traditional Name1-butanol, 2-ethyl-, acetate
CAS Registry Number10031-87-5
SMILES
CCC(CC)COC(C)=O
InChI Identifier
InChI=1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3
InChI KeyHQLKZWRSOHTERR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -100 °CNot Available
Boiling Point161.00 to 163.00 °C. @ 740.00 mm HgThe Good Scents Company Information System
Water Solubility6.4 mg/mL at 20 °CNot Available
LogP2.667 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP3.16ALOGPS
logP2.06ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability16.95 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]+133.32531661259
DarkChem[M-H]-130.84131661259
DeepCCS[M+H]+135.61230932474
DeepCCS[M-H]-132.97630932474
DeepCCS[M-2H]-169.630932474
DeepCCS[M+Na]+144.45130932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethylbutyl acetateCCC(CC)COC(C)=O1268.7Standard polar33892256
2-Ethylbutyl acetateCCC(CC)COC(C)=O965.8Standard non polar33892256
2-Ethylbutyl acetateCCC(CC)COC(C)=O980.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethylbutyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-bca3da23b67bd36d65b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethylbutyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-bca3da23b67bd36d65b42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbutyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-e0a8767348c0c3fc0d4b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbutyl acetate 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 - 2-Ethylbutyl acetate 10V, Positive-QTOFsplash10-000b-8900000000-9ac3c7228ab855a8ddec2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 20V, Positive-QTOFsplash10-000i-9200000000-4df8facf4e492dc6d94d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 40V, Positive-QTOFsplash10-05n0-9000000000-f25d39eb5a3429d40ffb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 10V, Negative-QTOFsplash10-0006-4900000000-06d0b7d0e931785bf2c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 20V, Negative-QTOFsplash10-052f-9400000000-a97af472827cebfc91bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-ccc630c34b00c18382322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 10V, Negative-QTOFsplash10-0zfr-3900000000-4daf63f5cc35b654de1e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-c30e8eeda430bb1d52df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 10V, Positive-QTOFsplash10-0a4r-9000000000-d7687b7ffa6167c2fa6c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 20V, Positive-QTOFsplash10-0a4r-9000000000-3a39a3dcd4a9c97619492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutyl acetate 40V, Positive-QTOFsplash10-0a4i-9000000000-8bab7b8b0b35a3b77a412021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008366
KNApSAcK IDNot Available
Chemspider ID55372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61448
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022331
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.. .