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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:19:19 UTC

Update Date

2023-02-21 17:26:19 UTC

HMDB ID

HMDB0038040

Secondary Accession Numbers

HMDB38040

Metabolite Identification

Common Name

2-Methylpropyl 3-methylbutanoate

Description

2-Methylpropyl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Methylpropyl 3-methylbutanoate.

Structure

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

HMDB0038040
     RDKit          3D
2-Methylpropyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8879    0.9525    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.4162    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.1769    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -0.3632   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    0.3508   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.0095   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.0055    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.8393   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.2996    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    1.1984    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.1045    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.6703    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.3272    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.8234    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.9421    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -1.0940    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -2.2449    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -0.8222   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.1317   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -1.3989   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.8648   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.8709   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.3254    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    1.8500    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    1.8518   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.6068    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.3712   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.8463    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -1.1863   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0038040
     RDKit          3D
2-Methylpropyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8879    0.9525    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.4162    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.1769    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -0.3632   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    0.3508   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.0095   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.0055    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.8393   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.2996    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    1.1984    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.1045    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.6703    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.3272    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.8234    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.9421    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -1.0940    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -2.2449    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -0.8222   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.1317   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -1.3989   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.8648   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.8709   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.3254    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    1.8500    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    1.8518   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.6068    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.3712   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.8463    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -1.1863   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0038040
HETATM    1  C1  UNL     1       2.888   0.953   0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.580  -0.416   0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.884  -1.177   0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.966  -0.363  -1.083  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.746   0.351  -1.103  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.369   0.009  -0.372  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.296  -1.006   0.363  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.612   0.839  -0.470  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.702   0.300   0.400  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.911   1.198   0.236  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.094  -1.105   0.047  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.224   1.670   0.090  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.024   1.327   1.440  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.718   0.823   1.575  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.942  -0.942   1.026  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.402  -1.094   1.199  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.672  -2.245   0.057  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.566  -0.822  -0.554  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.686   0.132  -1.756  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.843  -1.399  -1.434  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.989   0.865  -1.518  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.380   1.871  -0.113  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.383   0.325   1.482  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.062   1.850   1.104  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.822   1.852  -0.655  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.849   0.607   0.082  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.667  -1.371  -0.942  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.810  -1.846   0.833  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.193  -1.186  -0.061  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0038040
     RDKit          3D
2-Methylpropyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8879    0.9525    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.4162    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.1769    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -0.3632   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    0.3508   -1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.0095   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.0055    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.8393   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    0.2996    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    1.1984    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.1045    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.6703    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.3272    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    0.8234    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.9421    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -1.0940    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -2.2449    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -0.8222   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.1317   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -1.3989   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.8648   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.8709   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.3254    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    1.8500    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    1.8518   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.6068    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.3712   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.8463    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -1.1863   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylpropyl 3-methylbutanoic acid	Generator
2-Methylpropyl 3-methylbutyrate	HMDB
2-Methylpropyl isovalerate	HMDB
2-Methylpropyl-3-methylbutyrate	HMDB
Butanoic acid, 3-methyl-, 2-methylpropyl ester	HMDB
FEMA 3369	HMDB
Isobutyl 3-methylbutanoate	HMDB
Isobutyl 3-methylpropanoate	HMDB
Isobutyl isopentanoate	HMDB
Isobutyl isovalerate	HMDB
Isobutylisovalerate	HMDB
Isovaleric acid, isobutyl ester	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

2-methylpropyl 3-methylbutanoate

Traditional Name

isobutyl isovalerate

CAS Registry Number

589-59-3

SMILES

CC(C)COC(=O)CC(C)C

InChI Identifier

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

KEBDNKNVCHQIJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 23454028)
Urine (HMDB: HMDB0038040)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038040)

Source

Endogenous

Endogenous (HMDB: HMDB0038040)

Plant

Plant (HMDB: HMDB0038040)

Animal

Animal (HMDB: HMDB0038040)

Exogenous

Food

Food (HMDB: HMDB0038040)

Fruit

Other fruit

Fig (FooDB: FOOD00081)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Herb

Roman camomile (FooDB: FOOD00046)

Exogenous (HMDB: HMDB0038040)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038040)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038040)

Lipid metabolism pathway (HMDB: HMDB0038040)

Biochemical process

Lipid transport (HMDB: HMDB0038040)

Role

Biological role

Energy source (HMDB: HMDB0038040)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038040)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038040)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	168.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	136.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.021 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.09 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	18.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.771	31661259
DarkChem	[M-H]-	133.84	31661259
DeepCCS	[M+H]+	143.065	30932474
DeepCCS	[M-H]-	140.34	30932474
DeepCCS	[M-2H]-	176.419	30932474
DeepCCS	[M+Na]+	151.862	30932474
AllCCS	[M+H]+	137.2	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	140.7	32859911
AllCCS	[M+Na]+	141.8	32859911
AllCCS	[M-H]-	139.3	32859911
AllCCS	[M+Na-2H]-	141.6	32859911
AllCCS	[M+HCOO]-	144.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.43 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0176 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2298.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	611.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	371.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	722.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	757.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1265.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	518.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1535.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	467.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	535.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl 3-methylbutanoate	CC(C)COC(=O)CC(C)C	1202.2	Standard polar	33892256
2-Methylpropyl 3-methylbutanoate	CC(C)COC(=O)CC(C)C	985.3	Standard non polar	33892256
2-Methylpropyl 3-methylbutanoate	CC(C)COC(=O)CC(C)C	1002.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate CI-B (Non-derivatized)	splash10-0a4i-1900000000-cb32bcc11630e225cb11	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4r-9000000000-1e5622a34261a1d42c75	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4r-9000000000-336ea180a0659bc877c5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate CI-B (Non-derivatized)	splash10-0a4i-1900000000-cb32bcc11630e225cb11	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4r-9000000000-1e5622a34261a1d42c75	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate EI-B (Non-derivatized)	splash10-0a4r-9000000000-336ea180a0659bc877c5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-9100000000-2aa467fa5cb68bdd2cdd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 3-methylbutanoate 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 - 2-Methylpropyl 3-methylbutanoate 10V, Positive-QTOF	splash10-0a4i-5900000000-ad17365bef5cd6deb795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Positive-QTOF	splash10-052f-9100000000-5fc02c3309b6e294b543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-c87c8f94d8459f551607	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 10V, Negative-QTOF	splash10-0a59-7900000000-80d78435526378120be9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0kai-9500000000-dcce29b6342309f2ac53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Negative-QTOF	splash10-0a59-9000000000-4986b70623b6cec5e5a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 10V, Negative-QTOF	splash10-00di-9300000000-288aa2aafe59e2c58e1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Negative-QTOF	splash10-0089-9400000000-e532ebca1a3ee73d61dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Negative-QTOF	splash10-00kf-9000000000-413137e11fc995f20682	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 10V, Positive-QTOF	splash10-0a4u-9100000000-21e457ff7898fa5df3e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 20V, Positive-QTOF	splash10-052u-9000000000-f3527d00317f1380b79d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 3-methylbutanoate 40V, Positive-QTOF	splash10-052f-9000000000-a3fd2c5e9466451dab4e	2021-09-24	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

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details

Associated Disorders and Diseases

Disease References

Nonalcoholic fatty liver disease
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 IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017250

KNApSAcK ID

C00055940

Chemspider ID

11030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11514

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1000631

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Methylpropyl 3-methylbutanoate (HMDB0038040)

MOL for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

3D MOL for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

3D SDF for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

3D-SDF for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

PDB for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

3D PDB for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

SMILES for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

INCHI for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

Structure for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

3D Structure for HMDB0038040 (2-Methylpropyl 3-methylbutanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra