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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:17:18 UTC

Update Date

2023-02-21 17:25:18 UTC

HMDB ID

HMDB0036233

Secondary Accession Numbers

HMDB36233

Metabolite Identification

Common Name

Butyl ethyl malonate

Description

Butyl ethyl malonate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Butyl ethyl malonate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036233
     RDKit          3D
Butyl ethyl malonate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.4668   -0.0568    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.1675    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    1.1897    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.2974   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.7548   -1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.5463   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.4403   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.9405   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.9052   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.5458    0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -1.2593   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.2136    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.1783    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.3845    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.1058    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.4817    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -0.5921    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.8204    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.6785    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.8389    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.0356   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.4268   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.9717   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.2288   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -1.8826    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -1.5027    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    0.3966    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.9590    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.2549    1.4593 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0036233
     RDKit          3D
Butyl ethyl malonate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.4668   -0.0568    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.1675    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    1.1897    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.2974   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.7548   -1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.5463   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.4403   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.9405   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.9052   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.5458    0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -1.2593   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.2136    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.1783    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.3845    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.1058    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.4817    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -0.5921    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.8204    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.6785    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.8389    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.0356   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.4268   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.9717   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.2288   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -1.8826    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -1.5027    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    0.3966    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.9590    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.2549    1.4593 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.923  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.589  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.922  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.256  -1.897   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5   13                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10   12                                                  
CONECT    9    7   11   13                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    4    8                                                       
CONECT   13    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0036233
HETATM    1  C1  UNL     1      -3.467  -0.057   2.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.796  -0.167   0.672  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.548   1.190   0.100  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.968   1.297  -1.247  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.764   0.755  -1.564  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.368  -0.546  -1.657  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.236  -1.440  -1.435  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.041  -0.940  -2.009  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.896  -0.905  -0.781  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.427  -0.546   0.336  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.232  -1.259  -0.803  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.017  -1.214   0.351  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.103   0.178   0.935  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.461   0.385   2.006  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.574  -1.106   2.389  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.837   0.482   2.763  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.790  -0.592   0.925  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.420  -0.820   0.066  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.577   1.679   0.060  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.016   1.839   0.864  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.798   1.036  -1.970  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.863   2.427  -1.439  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.005  -1.972  -2.387  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.489  -0.229  -2.731  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.698  -1.883   1.163  1.00  0.00           H  
HETATM   26  H13 UNL     1       5.066  -1.503   0.063  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.328   0.397   1.684  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.106   0.959   0.136  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.076   0.255   1.459  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   23   24
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   27   28   29
END

HMDB0036233
     RDKit          3D
Butyl ethyl malonate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.4668   -0.0568    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -0.1675    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    1.1897    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.2974   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.7548   -1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.5463   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.4403   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.9405   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.9052   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.5458    0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -1.2593   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.2136    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.1783    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.3845    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.1058    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.4817    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -0.5921    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.8204    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.6785    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.8389    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.0356   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    2.4268   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.9717   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.2288   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -1.8826    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -1.5027    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    0.3966    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.9590    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.2549    1.4593 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Butyl ethyl malonic acid	Generator
Butyl ethyl propanedioate	HMDB
Ethyl butyl malonate	HMDB
FEMA 2195	HMDB
Malonic acid, butyl ethyl ester	HMDB
Propanedioic acid, butyl ethyl ester	HMDB
1-Butyl 3-ethyl propanedioic acid	Generator

Chemical Formula

C₉H₁₆O₄

Average Molecular Weight

188.2209

Monoisotopic Molecular Weight

188.104859

IUPAC Name

1-butyl 3-ethyl propanedioate

Traditional Name

1-butyl 3-ethyl propanedioate

CAS Registry Number

17373-84-1

SMILES

CCCCOC(=O)CC(=O)OCC

InChI Identifier

InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3

InChI Key

IHVVZSPWQJWRDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036233)
Cytoplasm (HMDB: HMDB0036233)

Source

Exogenous

Food

Food (HMDB: HMDB0036233)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036233)

Biological role

Nutrient (HMDB: HMDB0036233)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	222.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1249 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.766 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.06 g/L	ALOGPS
logP	1.92	ALOGPS
logP	1.64	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	47.15 m³·mol⁻¹	ChemAxon
Polarizability	20.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.657	31661259
DarkChem	[M-H]-	141.769	31661259
DeepCCS	[M+H]+	145.642	30932474
DeepCCS	[M-H]-	142.396	30932474
DeepCCS	[M-2H]-	179.726	30932474
DeepCCS	[M+Na]+	154.998	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	148.7	32859911
AllCCS	[M+Na]+	149.7	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl ethyl malonate	CCCCOC(=O)CC(=O)OCC	1844.6	Standard polar	33892256
Butyl ethyl malonate	CCCCOC(=O)CC(=O)OCC	1168.1	Standard non polar	33892256
Butyl ethyl malonate	CCCCOC(=O)CC(=O)OCC	1315.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl ethyl malonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-9400000000-3a155d0ef70d4ff46800	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl ethyl malonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl ethyl malonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 10V, Positive-QTOF	splash10-000i-3900000000-544d7c3251365d3942f9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 20V, Positive-QTOF	splash10-0a4i-9300000000-7cac7648dc63b781aa53	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 40V, Positive-QTOF	splash10-0a4l-9000000000-cab831d01f0e686f4cfb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 10V, Negative-QTOF	splash10-01p9-4900000000-ff69c074e7af900b7a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 20V, Negative-QTOF	splash10-02av-9500000000-5ec255879e7dd0673a94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 40V, Negative-QTOF	splash10-0a4l-9100000000-59cd79f2cad649f7f0f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 10V, Negative-QTOF	splash10-000i-5900000000-79ba5e50dabe3247b914	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 20V, Negative-QTOF	splash10-05fu-9600000000-068fa3d7028485f5c4de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 40V, Negative-QTOF	splash10-0a4l-9000000000-abed0a6280a44adcaa26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 10V, Positive-QTOF	splash10-067r-4900000000-9d1deef661b9b165422f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 20V, Positive-QTOF	splash10-0a4i-9000000000-a184b854e064d6806e70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl ethyl malonate 40V, Positive-QTOF	splash10-0a4l-9000000000-c12ca7a83a32e299975c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015091

KNApSAcK ID

Not Available

Chemspider ID

4314196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5140436

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Butyl ethyl malonate (HMDB0036233)

MOL for HMDB0036233 (Butyl ethyl malonate)

3D MOL for HMDB0036233 (Butyl ethyl malonate)

3D SDF for HMDB0036233 (Butyl ethyl malonate)

3D-SDF for HMDB0036233 (Butyl ethyl malonate)

PDB for HMDB0036233 (Butyl ethyl malonate)

3D PDB for HMDB0036233 (Butyl ethyl malonate)

SMILES for HMDB0036233 (Butyl ethyl malonate)

INCHI for HMDB0036233 (Butyl ethyl malonate)

Structure for HMDB0036233 (Butyl ethyl malonate)

3D Structure for HMDB0036233 (Butyl ethyl malonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra