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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:00 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030301

Secondary Accession Numbers

HMDB30301

Metabolite Identification

Common Name

2,2,3,4-Tetramethylpentane

Description

2,2,3,4-Tetramethylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,2,3,4-tetramethylpentane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2,2,3,4-Tetramethylpentane.

Structure

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

HMDB0030301
     RDKit          3D
2,2,3,4-Tetramethylpentane
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7930   -1.2106   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.1361   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.1512   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5984    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.6929    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.1294   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0073   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.5257    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.5771    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.2017   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.5839    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9420   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.2196   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.1783   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9266    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.1111   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.6677   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.1844    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.3532    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.2953    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0697   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.3543   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.6704   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.6127    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2505    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.1485    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.7207    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.9206    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2281   -0.4011 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END

HMDB0030301
     RDKit          3D
2,2,3,4-Tetramethylpentane
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7930   -1.2106   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.1361   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.1512   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5984    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.6929    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.1294   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0073   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.5257    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.5771    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.2017   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.5839    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9420   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.2196   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.1783   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9266    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.1111   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.6677   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.1844    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.3532    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.2953    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0697   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.3543   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.6704   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.6127    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2505    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.1485    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.7207    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.9206    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2281   -0.4011 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END

COMPND    HMDB0030301
HETATM    1  C1  UNL     1       1.793  -1.211  -0.444  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.233   0.136  -0.750  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.378   1.151  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.139   0.598   0.149  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.561   0.693   1.598  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.162  -0.129  -0.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.715   0.007  -1.425  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.198   0.526   0.900  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.125  -1.577   0.319  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.923  -1.202  -0.396  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.473  -1.584   0.542  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.578  -1.942  -1.274  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.864   0.220  -1.798  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.984   2.178  -0.490  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.015   0.927   0.257  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.034   1.111  -1.514  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.078   1.668  -0.156  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.541   1.184   1.646  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.177   1.353   2.115  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.659  -0.295   2.081  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.703   1.070  -1.763  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.783  -0.354  -1.362  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.199  -0.670  -2.141  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.191   1.613   0.712  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.050   0.251   1.949  1.00  0.00           H  
HETATM   26  H17 UNL     1      -3.183   0.149   0.553  1.00  0.00           H  
HETATM   27  H18 UNL     1      -0.770  -1.721   1.377  1.00  0.00           H  
HETATM   28  H19 UNL     1      -2.203  -1.921   0.361  1.00  0.00           H  
HETATM   29  H20 UNL     1      -0.637  -2.228  -0.401  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    6   17
CONECT    5   18   19   20
CONECT    6    7    8    9
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   27   28   29
END

HMDB0030301
     RDKit          3D
2,2,3,4-Tetramethylpentane
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7930   -1.2106   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.1361   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.1512   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5984    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.6929    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.1294   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0073   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.5257    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.5771    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.2017   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.5839    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9420   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.2196   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.1783   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9266    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.1111   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.6677   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.1844    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.3532    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.2953    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0697   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.3543   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.6704   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.6127    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2505    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.1485    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.7207    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.9206    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2281   -0.4011 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2,3,4-Tetramethyl-pentane	HMDB

Chemical Formula

C₉H₂₀

Average Molecular Weight

128.2551

Monoisotopic Molecular Weight

128.15650064

IUPAC Name

2,2,3,4-tetramethylpentane

Traditional Name

2,2,3,4-tetramethylpentane

CAS Registry Number

1186-53-4

SMILES

CC(C)C(C)C(C)(C)C

InChI Identifier

InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3

InChI Key

VZFMYOCAEQDWDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000671 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030301)
Cell membrane (HMDB: HMDB0030301)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030301)

Source

Endogenous

Endogenous (HMDB: HMDB0030301)

Plant

Plant (HMDB: HMDB0030301)

Exogenous

Food

Food (HMDB: HMDB0030301)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030301)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-121.0 °C	Not Available
Boiling Point	133.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	4.31	ALOGPS
logP	3.85	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.93 m³·mol⁻¹	ChemAxon
Polarizability	17.43 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]+	131.066	31661259
DarkChem	[M-H]-	125.919	31661259
DeepCCS	[M+H]+	136.518	30932474
DeepCCS	[M-H]-	133.154	30932474
DeepCCS	[M-2H]-	170.146	30932474
DeepCCS	[M+Na]+	145.601	30932474
AllCCS	[M+H]+	127.4	32859911
AllCCS	[M+H-H2O]+	123.5	32859911
AllCCS	[M+NH4]+	131.1	32859911
AllCCS	[M+Na]+	132.1	32859911
AllCCS	[M-H]-	132.8	32859911
AllCCS	[M+Na-2H]-	135.9	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2,3,4-Tetramethylpentane	CC(C)C(C)C(C)(C)C	835.2	Standard polar	33892256
2,2,3,4-Tetramethylpentane	CC(C)C(C)C(C)(C)C	821.6	Standard non polar	33892256
2,2,3,4-Tetramethylpentane	CC(C)C(C)C(C)(C)C	830.3	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 - 2,2,3,4-Tetramethylpentane GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9100000000-082db5bbee77b81bf6c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,3,4-Tetramethylpentane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,3,4-Tetramethylpentane 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 - 2,2,3,4-Tetramethylpentane 10V, Positive-QTOF	splash10-004i-1900000000-90fdd8ef032fb5de2f02	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Positive-QTOF	splash10-004i-5900000000-f5e414d28c7dab15c15f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Positive-QTOF	splash10-03fs-9700000000-7278bfa1d334ea2b419a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 10V, Negative-QTOF	splash10-004i-0900000000-3c5deef6ba1d61f4c945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Negative-QTOF	splash10-004i-0900000000-e9e733c181de782765f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Negative-QTOF	splash10-01t9-6900000000-79e1accb0c668afe884b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 10V, Positive-QTOF	splash10-05fr-9000000000-a62570d5ca657ce7bd90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Positive-QTOF	splash10-0a4i-9000000000-c97c44235b1c109f05e9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Positive-QTOF	splash10-0a4i-9000000000-6a509a03b8d7409bfa2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 10V, Negative-QTOF	splash10-004i-0900000000-6b083c6323db2a4f8a41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 20V, Negative-QTOF	splash10-004i-0900000000-91e66b968badf38c46fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,3,4-Tetramethylpentane 40V, Negative-QTOF	splash10-004i-0900000000-c17740a431fc0c42a0bb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB002138

KNApSAcK ID

C00057803

Chemspider ID

13808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14462

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1489051

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 2,2,3,4-Tetramethylpentane (HMDB0030301)

MOL for HMDB0030301 (2,2,3,4-Tetramethylpentane)

3D MOL for HMDB0030301 (2,2,3,4-Tetramethylpentane)

3D SDF for HMDB0030301 (2,2,3,4-Tetramethylpentane)

3D-SDF for HMDB0030301 (2,2,3,4-Tetramethylpentane)

PDB for HMDB0030301 (2,2,3,4-Tetramethylpentane)

3D PDB for HMDB0030301 (2,2,3,4-Tetramethylpentane)

SMILES for HMDB0030301 (2,2,3,4-Tetramethylpentane)

INCHI for HMDB0030301 (2,2,3,4-Tetramethylpentane)

Structure for HMDB0030301 (2,2,3,4-Tetramethylpentane)

3D Structure for HMDB0030301 (2,2,3,4-Tetramethylpentane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra