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Showing metabocard for 2-Ethyl-2-Hydroxybutyric acid (HMDB0001975)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:30 UTC
Update Date2023-02-21 17:16:00 UTC
HMDB IDHMDB0001975
Secondary Accession Numbers
  • HMDB01975
Metabolite Identification
Common Name2-Ethyl-2-Hydroxybutyric acid
Description2-Ethyl-2-Hydroxybutyric acid, also known as 2-ethyl-2-hydroxybutanoate or 2-et-2-hba, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 2-Ethyl-2-Hydroxybutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1676999760
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)


  Mrv1652305261923532D          

  9  8  0  0  0  0            999 V2000
   13.4655  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -12.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6090  -12.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945  -11.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -13.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -11.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3832  -11.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7511  -12.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)

HMDB0001975
     RDKit          3D
2-Ethyl-2-Hydroxybutyric acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.7770    0.3939   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.5659    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -0.2823    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.0521    1.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.0185   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.3949   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.6971    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.1925   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -2.5555    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.3859   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -0.1177   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.1787   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    1.6196    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.2160    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.2183    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.2930   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.6659   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.9534    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    1.4395   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.9212   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -3.0554    1.4920 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
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)


  Mrv1652305261923532D          

  9  8  0  0  0  0            999 V2000
   13.4655  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -12.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6090  -12.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945  -11.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -13.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1800  -11.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3832  -11.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7511  -12.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001975

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
LXVSANCQXSSLPA-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.672227167482507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.005981158

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.916560738917497

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.208748201721341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9382417854830125

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.601099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-2-hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)

HMDB0001975
     RDKit          3D
2-Ethyl-2-Hydroxybutyric acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.7770    0.3939   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.5659    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -0.2823    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.0521    1.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.0185   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.3949   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.6971    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.1925   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -2.5555    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.3859   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -0.1177   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.1787   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    1.6196    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.2160    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    0.2183    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.2930   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.6659   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.9534    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    1.4395   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.9212   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866   -3.0554    1.4920 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
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      25.136 -22.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.469 -22.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.803 -22.084   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.137 -22.854   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.803 -20.544   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      26.469 -24.394   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.469 -21.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.982 -20.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.802 -22.854   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)

COMPND    HMDB0001975
HETATM    1  C1  UNL     1      -1.777   0.394  -1.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.099   0.566   0.290  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.137  -0.282   0.457  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.684  -0.052   1.692  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.178  -0.018  -0.593  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.663   1.395  -0.606  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.276  -1.697   0.382  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.813  -2.193  -0.643  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.089  -2.556   1.454  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.028   1.386  -1.493  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.779  -0.118  -0.932  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.201  -0.179  -1.764  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.888   1.620   0.532  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.818   0.216   1.083  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.013   0.218   2.375  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.831  -0.293  -1.620  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.048  -0.666  -0.360  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.431   1.953   0.323  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.767   1.439  -0.733  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.230   1.921  -1.480  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.787  -3.055   1.492  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5    7
CONECT    4   15
CONECT    5    6   16   17
CONECT    6   18   19   20
CONECT    7    8    8    9
CONECT    9   21
END
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SMILES for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)

CCC(O)(CC)C(O)=O
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INCHI for HMDB0001975 (2-Ethyl-2-Hydroxybutyric acid)

InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-2-hydroxybutyrateGenerator
2-Et-2-hbaMeSH
2-Ethyl-2-hydroxybutanoateHMDB
2-Ethyl-2-hydroxybutanoic acidHMDB
2-Ethyl-2-hydroxy-butyrateGenerator, HMDB
2-Ethyl-2-hydroxybutyric acidMeSH
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name2-ethyl-2-hydroxybutanoic acid
Traditional Name2-ethyl-2-hydroxybutyric acid
CAS Registry Number3639-21-2
SMILES
CCC(O)(CC)C(O)=O
InChI Identifier
InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
InChI KeyLXVSANCQXSSLPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Hydroxy fatty acid
  • Branched fatty acid
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Tertiary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility26 mg/mL at 18 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility187 g/LALOGPS
logP0.52ALOGPS
logP1.01ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.6 m³·mol⁻¹ChemAxon
Polarizability13.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.53531661259
DarkChem[M-H]-126.56431661259
AllCCS[M+H]+131.92532859911
AllCCS[M-H]-127.03832859911
DeepCCS[M+H]+125.96530932474
DeepCCS[M-H]-123.08930932474
DeepCCS[M-2H]-159.69630932474
DeepCCS[M+Na]+134.57530932474
AllCCS[M+H]+131.932859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-127.032859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-132.932859911

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, 2022.2.21 minutes32390414
Predicted by Siyang on May 30, 202210.2932 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid70.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1321.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid327.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid103.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid194.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid415.5 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 Acid455.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)107.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid738.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid286.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1037.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid263.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate404.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA290.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water124.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-2-Hydroxybutyric acidCCC(O)(CC)C(O)=O1923.7Standard polar33892256
2-Ethyl-2-Hydroxybutyric acidCCC(O)(CC)C(O)=O1028.8Standard non polar33892256
2-Ethyl-2-Hydroxybutyric acidCCC(O)(CC)C(O)=O1107.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethyl-2-Hydroxybutyric acid,1TMS,isomer #1CCC(CC)(O[Si](C)(C)C)C(=O)O1173.3Semi standard non polar33892256
2-Ethyl-2-Hydroxybutyric acid,1TMS,isomer #2CCC(O)(CC)C(=O)O[Si](C)(C)C1086.1Semi standard non polar33892256
2-Ethyl-2-Hydroxybutyric acid,2TMS,isomer #1CCC(CC)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1201.5Semi standard non polar33892256
2-Ethyl-2-Hydroxybutyric acid,1TBDMS,isomer #1CCC(CC)(O[Si](C)(C)C(C)(C)C)C(=O)O1394.5Semi standard non polar33892256
2-Ethyl-2-Hydroxybutyric acid,1TBDMS,isomer #2CCC(O)(CC)C(=O)O[Si](C)(C)C(C)(C)C1317.9Semi standard non polar33892256
2-Ethyl-2-Hydroxybutyric acid,2TBDMS,isomer #1CCC(CC)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1666.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0550-9100000000-a6fec87c536f0266d0dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid GC-MS (2 TMS) - 70eV, Positivesplash10-05br-9530000000-a16ed0ea8e6b25c4d6282017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 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-Ethyl-2-Hydroxybutyric acid Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-014i-9600000000-1d7b4df78527d4ce151b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-066v-9000000000-51125c1804603ee4441c2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-05mp-9000000000-896762c5db2bf99e48842012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 40V, Positive-QTOFsplash10-0005-9000000000-9ffa6632abe7fbcaeb7c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 10V, Positive-QTOFsplash10-014j-9000000000-b226375dc480217881fb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 20V, Positive-QTOFsplash10-00kb-9000000000-3ce36d6e0073b1203f6e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 10V, Negative-QTOFsplash10-000i-9400000000-1edfc36c079863fb3f942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 20V, Negative-QTOFsplash10-000i-9000000000-cc548057bd06faeea6862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 40V, Negative-QTOFsplash10-0a4i-9000000000-f9e9b547fa32a63800962021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 10V, Positive-QTOFsplash10-001r-5900000000-dceeb380c3390ad8b7322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 20V, Positive-QTOFsplash10-00li-9500000000-d040e204b1ebcddd96052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 40V, Positive-QTOFsplash10-014r-9000000000-76cdd193dc904f551fc32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 10V, Negative-QTOFsplash10-001r-7900000000-92318c3f09879fa256552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 20V, Negative-QTOFsplash10-000i-9200000000-f3d80ca2cdcec8b6a1712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 40V, Negative-QTOFsplash10-052r-9000000000-7ab7237c463bf2e4ff162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 10V, Positive-QTOFsplash10-014i-9100000000-1e8fe3133b033c02d3f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 20V, Positive-QTOFsplash10-014i-9000000000-b47cfbaf7f8c7be6f37b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 40V, Positive-QTOFsplash10-014i-9000000000-530cc44ecfab0b3f87062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 10V, Negative-QTOFsplash10-001i-0900000000-da9ff826d81c635f58f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 20V, Negative-QTOFsplash10-01q9-5900000000-b5ff7a2bb6db4955cc532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-Hydroxybutyric acid 40V, Negative-QTOFsplash10-0670-9000000000-e4440740c9344ea040b82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Extracellular
  • 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 IDFDB022773
KNApSAcK IDNot Available
Chemspider ID69629
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6411
PubChem Compound77199
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. SCHMIDT G: [Incidence and excretion alpha-ethyl-alpha-hydroxybutyric acid after carbromal intake]. Naunyn Schmiedebergs Arch Exp Pathol Pharmakol. 1956;229(1):67-74. [PubMed:13348692 ]