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Showing metabocard for Ethyl isobutyl ketone (HMDB0005841)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-04-12 15:34:50 UTC
Update Date2023-02-21 17:17:09 UTC
HMDB IDHMDB0005841
Secondary Accession Numbers
  • HMDB05841
Metabolite Identification
Common NameEthyl isobutyl ketone
DescriptionEthyl isobutyl ketone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, ethyl isobutyl ketone is considered to be an oxygenated hydrocarbon. Ethyl isobutyl ketone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ethyl isobutyl ketone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl isobutyl ketone.
Structure
Data?1676999829
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005841 (Ethyl isobutyl ketone)


  Mrv0541 02231220302D          

  8  7  0  0  0  0            999 V2000
   17.1870   -4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1870   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4725   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7580   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0005841 (Ethyl isobutyl ketone)

HMDB0005841
     RDKit          3D
Ethyl isobutyl ketone
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0608    0.0689    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    1.0145    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.3310    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.4092    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.6343   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.0664   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -1.5481   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.4130    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.9658    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.1956   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.3117    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.8808   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    1.4152    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.3732   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.7332   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.2453   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -1.9715   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.9534    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.9346   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.1948    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    1.5229    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.0972    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0005841 (Ethyl isobutyl ketone)


  Mrv0541 02231220302D          

  8  7  0  0  0  0            999 V2000
   17.1870   -4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1870   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4725   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7580   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005841

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
DXVYLFHTJZWTRF-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906702799227489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylhexan-3-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.2389392636666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346644041496422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.5982

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-hexanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0005841 (Ethyl isobutyl ketone)

HMDB0005841
     RDKit          3D
Ethyl isobutyl ketone
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0608    0.0689    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    1.0145    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    0.3310    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.4092    1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.6343   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.0664   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -1.5481   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.4130    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.9658    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    0.1956   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.3117    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.8808   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    1.4152    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.3732   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.7332   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    0.2453   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -1.9715   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.9534    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.9346   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.1948    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    1.5229    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.0972    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0005841 (Ethyl isobutyl ketone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.082  -8.599   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.749  -7.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.416  -6.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.083  -6.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.749  -8.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.082  -7.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.749  -6.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.415  -7.059   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    4    5                                                  
CONECT    3    2    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    3    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0005841 (Ethyl isobutyl ketone)

COMPND    HMDB0005841
HETATM    1  C1  UNL     1       3.061   0.069   0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.936   1.015   0.670  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.600   0.331   0.565  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.296  -0.409   1.460  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.207   0.634  -0.624  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.521  -0.066  -0.684  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.447  -1.548  -0.688  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.411   0.413   0.429  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.742  -0.966   0.503  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.371   0.196  -0.775  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.959   0.312   0.902  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.009   1.881  -0.010  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.075   1.415   1.717  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.390   0.373  -1.523  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.356   1.733  -0.656  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.024   0.245  -1.643  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.607  -1.971  -1.243  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.507  -1.953   0.352  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.377  -1.935  -1.191  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.001   0.195   1.430  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.573   1.523   0.334  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.407  -0.097   0.384  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    5
CONECT    5    6   14   15
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0005841 (Ethyl isobutyl ketone)

CCC(=O)CC(C)C
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INCHI for HMDB0005841 (Ethyl isobutyl ketone)

InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-4-hexanoneHMDB
5-Methyl-3-hexanoneHMDB
5-Methylhexan-3-oneHMDB
Isobutyl ethyl ketoneHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name5-methylhexan-3-one
Traditional Name5-methyl-3-hexanone
CAS Registry Number623-56-3
SMILES
CCC(=O)CC(C)C
InChI Identifier
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyDXVYLFHTJZWTRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point135 °CNot Available
Water Solubility4057 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.840 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.09 g/LALOGPS
logP2.03ALOGPS
logP2.24ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability13.91 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]+126.96131661259
DarkChem[M-H]-122.03431661259
DeepCCS[M+H]+130.55630932474
DeepCCS[M-H]-128.10930932474
DeepCCS[M-2H]-164.37130932474
DeepCCS[M+Na]+139.43630932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-131.632859911
AllCCS[M+Na-2H]-134.932859911
AllCCS[M+HCOO]-138.632859911

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, 2022.3.85 minutes32390414
Predicted by Siyang on May 30, 202214.7271 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.45 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1949.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid547.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid347.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid587.8 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 Acid625.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1146.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid417.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1289.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate428.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA472.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl isobutyl ketoneCCC(=O)CC(C)C1060.6Standard polar33892256
Ethyl isobutyl ketoneCCC(=O)CC(C)C809.6Standard non polar33892256
Ethyl isobutyl ketoneCCC(=O)CC(C)C819.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl isobutyl ketone,1TMS,isomer #1CCC(=CC(C)C)O[Si](C)(C)C1025.3Semi standard non polar33892256
Ethyl isobutyl ketone,1TMS,isomer #1CCC(=CC(C)C)O[Si](C)(C)C1007.2Standard non polar33892256
Ethyl isobutyl ketone,1TMS,isomer #1CCC(=CC(C)C)O[Si](C)(C)C1044.5Standard polar33892256
Ethyl isobutyl ketone,1TMS,isomer #2CC=C(CC(C)C)O[Si](C)(C)C1028.3Semi standard non polar33892256
Ethyl isobutyl ketone,1TMS,isomer #2CC=C(CC(C)C)O[Si](C)(C)C1008.6Standard non polar33892256
Ethyl isobutyl ketone,1TMS,isomer #2CC=C(CC(C)C)O[Si](C)(C)C1061.3Standard polar33892256
Ethyl isobutyl ketone,1TBDMS,isomer #1CCC(=CC(C)C)O[Si](C)(C)C(C)(C)C1241.5Semi standard non polar33892256
Ethyl isobutyl ketone,1TBDMS,isomer #1CCC(=CC(C)C)O[Si](C)(C)C(C)(C)C1208.3Standard non polar33892256
Ethyl isobutyl ketone,1TBDMS,isomer #1CCC(=CC(C)C)O[Si](C)(C)C(C)(C)C1233.7Standard polar33892256
Ethyl isobutyl ketone,1TBDMS,isomer #2CC=C(CC(C)C)O[Si](C)(C)C(C)(C)C1234.5Semi standard non polar33892256
Ethyl isobutyl ketone,1TBDMS,isomer #2CC=C(CC(C)C)O[Si](C)(C)C(C)(C)C1201.9Standard non polar33892256
Ethyl isobutyl ketone,1TBDMS,isomer #2CC=C(CC(C)C)O[Si](C)(C)C(C)(C)C1244.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl isobutyl ketone EI-B (Non-derivatized)splash10-0a6r-9000000000-20f5957b32aa208000d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl isobutyl ketone EI-B (Non-derivatized)splash10-0a6r-9000000000-20f5957b32aa208000d92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isobutyl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-f01a97b7c30840ff4d252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isobutyl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl isobutyl ketone 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 - Ethyl isobutyl ketone 10V, Positive-QTOFsplash10-014i-5900000000-fc098450c84e4393fdd62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 20V, Positive-QTOFsplash10-0a4i-9200000000-ce8d55f0147c2a74c17d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 40V, Positive-QTOFsplash10-0a4i-9000000000-819d4f467ae6024900e02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 10V, Negative-QTOFsplash10-03di-2900000000-b1a0593ae0e25cbaf63a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 20V, Negative-QTOFsplash10-03di-9800000000-dd86cec9286248f0027d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 40V, Negative-QTOFsplash10-0a4i-9000000000-448aeb86ef5d8473431f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 10V, Negative-QTOFsplash10-03di-1900000000-b49cb3627f7b6c740aea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 20V, Negative-QTOFsplash10-0a4i-9100000000-c9c959820461844ffcd62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 40V, Negative-QTOFsplash10-052f-9000000000-29398e0997d217111f102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 10V, Positive-QTOFsplash10-0a4i-9100000000-324444d0af69bdc3978d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 20V, Positive-QTOFsplash10-0a4i-9000000000-029d01ec0daecb03c64d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl isobutyl ketone 40V, Positive-QTOFsplash10-052f-9000000000-23fbdabc624e7c81c1952021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023779
KNApSAcK IDC00051562
Chemspider ID11687
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12187
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1129381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. [PubMed:5556886 ]
  2. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]