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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:01 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061810

Secondary Accession Numbers

HMDB61810

Metabolite Identification

Common Name

2,4-Dimethyl-1-(1-methylethyl)-benzene

Description

2,4-Dimethyl-1-(1-methylethyl)-benzene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 2,4-Dimethyl-1-(1-methylethyl)-benzene is possibly neutral.

Structure

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

COMPND    HMDB0061810
HETATM    1  C1  UNL     1       3.873  -0.245  -0.136  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.388  -0.055  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.744   0.395  -1.285  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.380   0.557  -1.263  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.376   0.286  -0.144  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.818   0.475  -0.169  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.241   0.927  -1.551  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.621  -0.759   0.158  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.288  -0.170   0.998  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.505  -0.473   2.225  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.637  -0.329   0.972  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.377   0.664   0.210  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.176  -0.585  -1.143  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.105  -1.094   0.564  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.304   0.616  -2.175  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.070   0.919  -2.200  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.069   1.297   0.552  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.808   1.914  -1.836  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.368   0.991  -1.619  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.966   0.189  -2.331  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.425  -0.506   0.911  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.185  -1.150  -0.723  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.021  -1.600   0.535  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.479   0.017   2.228  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.528  -1.564   2.412  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.076  -0.030   3.074  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.131  -0.689   1.887  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   11   11
CONECT   10   24   25   26
CONECT   11   27
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆

Average Molecular Weight

148.2447

Monoisotopic Molecular Weight

148.125200512

IUPAC Name

2,4-dimethyl-1-(propan-2-yl)benzene

Traditional Name

1-isopropyl-2,4-dimethylbenzene

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(C)C=C(C)C=C1

InChI Identifier

InChI=1S/C11H16/c1-8(2)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3

InChI Key

AADQFNAACHHRLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
M-xylene
Xylene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.25	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	1	ChemAxon
Refractivity	50.33 m³·mol⁻¹	ChemAxon
Polarizability	18.97 Å³	ChemAxon
Number of Rings	1	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]+	135.023	31661259
DarkChem	[M-H]-	132.332	31661259
DeepCCS	[M+H]+	141.954	30932474
DeepCCS	[M-H]-	138.745	30932474
DeepCCS	[M-2H]-	175.843	30932474
DeepCCS	[M+Na]+	151.382	30932474
AllCCS	[M+H]+	127.5	32859911
AllCCS	[M+H-H2O]+	122.9	32859911
AllCCS	[M+NH4]+	131.8	32859911
AllCCS	[M+Na]+	133.1	32859911
AllCCS	[M-H]-	133.2	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	136.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethyl-1-(1-methylethyl)-benzene	CC(C)C1=C(C)C=C(C)C=C1	1386.9	Standard polar	33892256
2,4-Dimethyl-1-(1-methylethyl)-benzene	CC(C)C1=C(C)C=C(C)C=C1	1125.4	Standard non polar	33892256
2,4-Dimethyl-1-(1-methylethyl)-benzene	CC(C)C1=C(C)C=C(C)C=C1	1118.3	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 - 2,4-Dimethyl-1-(1-methylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3900000000-7b2162c7d64f3df73641	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 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 - 2,4-Dimethyl-1-(1-methylethyl)-benzene 10V, Positive-QTOF	splash10-0002-0900000000-36c6cfba48dcab7ba342	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 20V, Positive-QTOF	splash10-0002-0900000000-3199b2b51ea9c6208906	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 40V, Positive-QTOF	splash10-067i-5900000000-0ec3f0787b077ec40baf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 10V, Negative-QTOF	splash10-0002-0900000000-75a6c25956d0a13b68c0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 20V, Negative-QTOF	splash10-0002-0900000000-8d0709cb6e1bb60850b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 40V, Negative-QTOF	splash10-053s-0900000000-d55afa0c3d6d3bea8f5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 10V, Negative-QTOF	splash10-0002-0900000000-ab1ae225efa93f5b6fa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 20V, Negative-QTOF	splash10-0002-0900000000-f4f5bf52c1337cf82ee4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 40V, Negative-QTOF	splash10-0aos-0900000000-da114a78f9f77f6a6def	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 10V, Positive-QTOF	splash10-0006-9200000000-ad94166b17dd6b9200f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 20V, Positive-QTOF	splash10-0a4l-8900000000-155a1c62f04aebe9605a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1-(1-methylethyl)-benzene 40V, Positive-QTOF	splash10-00mo-9300000000-8ea642b3c191f12b7a20	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

McGregor DB, Brown A, Cattanach P, Edwards I, McBride D, Riach C, Caspary WJ: Responses of the L5178Y tk+/tk- mouse lymphoma cell forward mutation assay: III. 72 coded chemicals. Environ Mol Mutagen. 1988;12(1):85-154. [PubMed:3383842 ]
Abaffy T, Duncan R, Riemer DD, Tietje O, Elgart G, Milikowski C, DeFazio RA: Differential volatile signatures from skin, naevi and melanoma: a novel approach to detect a pathological process. PLoS One. 2010 Nov 4;5(11):e13813. doi: 10.1371/journal.pone.0013813. [PubMed:21079799 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,4-Dimethyl-1-(1-methylethyl)-benzene (HMDB0061810)

MOL for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

3D MOL for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

3D SDF for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

3D-SDF for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

PDB for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

3D PDB for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

SMILES for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

INCHI for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

Structure for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

3D Structure for HMDB0061810 (2,4-Dimethyl-1-(1-methylethyl)-benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra