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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:00 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061809

Secondary Accession Numbers

HMDB61809

Metabolite Identification

Common Name

1-Methyl-4-(1-methylpropyl)-benzene

Description

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

Structure

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

COMPND    HMDB0061809
HETATM    1  C1  UNL     1      -3.598  -0.381   0.787  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.154  -0.762   0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.365   0.495   0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.971   1.131  -0.996  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.069   0.245   0.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.594  -0.580  -0.891  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.956  -0.798  -1.003  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.853  -0.200  -0.142  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.323  -0.438  -0.267  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.333   0.625   0.835  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.973   0.833   0.935  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.709   0.041   1.822  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.199  -1.336   0.790  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.996   0.319   0.028  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.115  -1.485  -0.296  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.796  -1.271   1.448  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.540   1.186   1.079  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.252   1.732  -1.571  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.459   0.327  -1.622  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.796   1.805  -0.687  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.120  -1.046  -1.564  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.342  -1.456  -1.787  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.909   0.377   0.175  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.529  -1.424   0.195  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.526  -0.522  -1.355  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.054   1.087   1.504  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.608   1.498   1.730  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6    6   11
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   11   11   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

1-(butan-2-yl)-4-methylbenzene

Traditional Name

1-methyl-4-(sec-butyl)benzene

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H16/c1-4-10(3)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3

InChI Key

LWCFXYMSEGQWNB-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
Toluene
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	0.005 g/L	ALOGPS
logP	4.94	ALOGPS
logP	4.18	ChemAxon
logS	-4.5	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	49.89 m³·mol⁻¹	ChemAxon
Polarizability	18.87 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]+	134.751	31661259
DarkChem	[M-H]-	132.139	31661259
DeepCCS	[M+H]+	142.44	30932474
DeepCCS	[M-H]-	138.613	30932474
DeepCCS	[M-2H]-	176.29	30932474
DeepCCS	[M+Na]+	151.828	30932474
AllCCS	[M+H]+	129.6	32859911
AllCCS	[M+H-H2O]+	125.0	32859911
AllCCS	[M+NH4]+	134.0	32859911
AllCCS	[M+Na]+	135.2	32859911
AllCCS	[M-H]-	137.1	32859911
AllCCS	[M+Na-2H]-	138.5	32859911
AllCCS	[M+HCOO]-	140.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-4-(1-methylpropyl)-benzene	CCC(C)C1=CC=C(C)C=C1	1331.2	Standard polar	33892256
1-Methyl-4-(1-methylpropyl)-benzene	CCC(C)C1=CC=C(C)C=C1	1118.1	Standard non polar	33892256
1-Methyl-4-(1-methylpropyl)-benzene	CCC(C)C1=CC=C(C)C=C1	1095.9	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 - 1-Methyl-4-(1-methylpropyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2900000000-0e700278864a9a11e9f0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-4-(1-methylpropyl)-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 - 1-Methyl-4-(1-methylpropyl)-benzene 10V, Positive-QTOF	splash10-0002-0900000000-d45064bab8c7ed841b43	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 20V, Positive-QTOF	splash10-0002-4900000000-3d5978cd2ad025e9e20c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 40V, Positive-QTOF	splash10-0a4l-9200000000-aee90e3e297778b79321	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 10V, Negative-QTOF	splash10-0002-0900000000-40be9a6411a91406b57b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 20V, Negative-QTOF	splash10-0002-0900000000-b9c9ec5236008fc21c1c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 40V, Negative-QTOF	splash10-00lv-2900000000-ab903fbf20fb2cf2d896	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 10V, Negative-QTOF	splash10-0002-0900000000-ab1ae225efa93f5b6fa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 20V, Negative-QTOF	splash10-0002-0900000000-ab1ae225efa93f5b6fa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 40V, Negative-QTOF	splash10-0006-9100000000-ccb0fdd174ef230138bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 10V, Positive-QTOF	splash10-0005-9600000000-dfc8aa093bbe68704545	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 20V, Positive-QTOF	splash10-0006-9100000000-9c6ce61c3645acdbe4b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-(1-methylpropyl)-benzene 40V, Positive-QTOF	splash10-0006-9100000000-c1e1f24d0f19ef8ec8a2	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

519195

PDB ID

Not Available

ChEBI ID

88583

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

Romeo E, Cavallaro S, Korneyev A, Kozikowski AP, Ma D, Polo A, Costa E, Guidotti A: Stimulation of brain steroidogenesis by 2-aryl-indole-3-acetamide derivatives acting at the mitochondrial diazepam-binding inhibitor receptor complex. J Pharmacol Exp Ther. 1993 Oct;267(1):462-71. [PubMed:8229777 ]
Lee MR, Jeng J, Hsiang WS, Hwang BH: Determination of pyrolysis products of smoked methamphetamine mixed with tobacco by tandem mass spectrometry. J Anal Toxicol. 1999 Jan-Feb;23(1):41-5. [PubMed:10022208 ]
Venkataraman R, Eser S: Characterization of deposits formed on diesel injectors in field test and from thermal oxidative degradation of n-hexadecane in a laboratory reactor. Chem Cent J. 2008 Dec 17;2:25. doi: 10.1186/1752-153X-2-25. [PubMed:19091086 ]
Peng G, Hakim M, Broza YY, Billan S, Abdah-Bortnyak R, Kuten A, Tisch U, Haick H: Detection of lung, breast, colorectal, and prostate cancers from exhaled breath using a single array of nanosensors. Br J Cancer. 2010 Aug 10;103(4):542-51. doi: 10.1038/sj.bjc.6605810. Epub 2010 Jul 20. [PubMed:20648015 ]
Makino T, Otomatsu T, Shindo K, Kitamura E, Sandmann G, Harada H, Misawa N: Biocatalytic synthesis of flavones and hydroxyl-small molecules by recombinant Escherichia coli cells expressing the cyanobacterial CYP110E1 gene. Microb Cell Fact. 2012 Jul 18;11:95. doi: 10.1186/1475-2859-11-95. [PubMed:22809492 ]
Milani M, Iacobelli P: Vaginal use of Ibuprofen isobutanolammonium (ginenorm): efficacy, tolerability, and pharmacokinetic data: a review of available data. ISRN Obstet Gynecol. 2012;2012:673131. doi: 10.5402/2012/673131. Epub 2012 Jul 9. [PubMed:22844609 ]
El-Enany N, Belal F, El-Shabrawy Y, Rizk M: Second derivative synchronous fluorescence spectroscopy for the simultaneous determination of chlorzoxazone and Ibuprofen in pharmaceutical preparations and biological fluids. Int J Biomed Sci. 2009 Jun;5(2):136-45. [PubMed:23675128 ]
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 1-Methyl-4-(1-methylpropyl)-benzene (HMDB0061809)

MOL for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

3D MOL for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

3D SDF for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

3D-SDF for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

PDB for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

3D PDB for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

SMILES for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

INCHI for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

Structure for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

3D Structure for HMDB0061809 (1-Methyl-4-(1-methylpropyl)-benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra