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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:49 UTC

Update Date

2022-03-07 03:17:49 UTC

HMDB ID

HMDB0061895

Secondary Accession Numbers

HMDB61895

Metabolite Identification

Common Name

2,4-Dimethyl-2-pentene

Description

2,4-Dimethyl-2-pentene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 2,4-Dimethyl-2-pentene is possibly neutral.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₄

Average Molecular Weight

98.1861

Monoisotopic Molecular Weight

98.109550448

IUPAC Name

2,4-dimethylpent-2-ene

Traditional Name

2-pentene, 2,4-dimethyl-

CAS Registry Number

Not Available

SMILES

CC(C)C=C(C)C

InChI Identifier

InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3

InChI Key

VVCFYASOGFVJFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061895)

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	1.56 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.86	ChemAxon
logS	-1.8	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	34.75 m³·mol⁻¹	ChemAxon
Polarizability	13.29 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]+	121.762	31661259
DarkChem	[M-H]-	117.389	31661259
DeepCCS	[M+H]+	128.165	30932474
DeepCCS	[M-H]-	125.944	30932474
DeepCCS	[M-2H]-	161.859	30932474
DeepCCS	[M+Na]+	136.73	30932474
AllCCS	[M+H]+	121.2	32859911
AllCCS	[M+H-H2O]+	116.8	32859911
AllCCS	[M+NH4]+	125.3	32859911
AllCCS	[M+Na]+	126.4	32859911
AllCCS	[M-H]-	125.6	32859911
AllCCS	[M+Na-2H]-	129.5	32859911
AllCCS	[M+HCOO]-	133.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethyl-2-pentene	CC(C)C=C(C)C	764.4	Standard polar	33892256
2,4-Dimethyl-2-pentene	CC(C)C=C(C)C	640.3	Standard non polar	33892256
2,4-Dimethyl-2-pentene	CC(C)C=C(C)C	641.4	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-2-pentene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5d-9000000000-fbc103b29614406b3dda	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethyl-2-pentene 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-2-pentene 10V, Positive-QTOF	splash10-0002-9000000000-546d9d4b6abd736fa671	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Positive-QTOF	splash10-0002-9000000000-af2de61eb08164e828b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Positive-QTOF	splash10-05ng-9000000000-0c76fbcd1d586f79f488	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 10V, Negative-QTOF	splash10-0002-9000000000-053f5ef62d78f2e0bd17	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Negative-QTOF	splash10-0002-9000000000-19a9be62f7235e62ca8f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Negative-QTOF	splash10-000t-9000000000-a99d2a456a5ed4d4dd69	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 10V, Negative-QTOF	splash10-0002-9000000000-ab2d4bc3d9a1e9fe228e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Negative-QTOF	splash10-0002-9000000000-ab2d4bc3d9a1e9fe228e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Negative-QTOF	splash10-0159-9000000000-1d90dda32251aefc36e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 10V, Positive-QTOF	splash10-0007-9000000000-a9d3dbf1352cbe031e1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 20V, Positive-QTOF	splash10-0a4i-9000000000-c24fb43c6e9b4caea5d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-2-pentene 40V, Positive-QTOF	splash10-052f-9000000000-f9ec92bd00e16260bd58	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

12260

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

Ligor T, Ligor M, Amann A, Ager C, Bachler M, Dzien A, Buszewski B: The analysis of healthy volunteers' exhaled breath by the use of solid-phase microextraction and GC-MS. J Breath Res. 2008 Dec;2(4):046006. doi: 10.1088/1752-7155/2/4/046006. Epub 2008 Oct 15. [PubMed:21386193 ]
Kemp DS, Fotouhi N, Boyd JG, Carey RI, Ashton C, Hoare J: Practical preparation and deblocking conditions for N-alpha-(2-(p-biphenylyl)-2-propyloxycarbonyl)-amino acid (N-a-Bpoc-Xxx-OH) derivatives. Int J Pept Protein Res. 1988 Apr;31(4):359-72. [PubMed:3391743 ]
Villiers C, Ephritikhine M: Reactions of aliphatic ketones R2CO (R=Me, Et, iPr and tBu) with the MCI4/Li(Hg) system (M=U or Ti): mechanistic analogies between the McMurry, Wittig, and Clemmensen reactions. Chemistry. 2001 Jul 16;7(14):3043-51. [PubMed:11495431 ]
Singleton DA, Hang C, Szymanski MJ, Meyer MP, Leach AG, Kuwata KT, Chen JS, Greer A, Foote CS, Houk KN: Mechanism of ene reactions of singlet oxygen. A two-step no-intermediate mechanism. J Am Chem Soc. 2003 Feb 5;125(5):1319-28. [PubMed:12553834 ]
Yan FL, Wang AX, Jia ZJ: Three new polymeric isopropenyl benzofurans from Ligularia stenocephala. Pharmazie. 2005 Feb;60(2):155-9. [PubMed:15739908 ]
Suzuki Y, Yasumoto T, Mashima K, Okuda J: Hafnocene catalysts for selective propylene oligomerization: efficient synthesis of 4-methyl-1-pentene by beta-methyl transfer. J Am Chem Soc. 2006 Oct 4;128(39):13017-25. [PubMed:17002399 ]
Sauriol F, Sonnenberg JF, Chadder SJ, Dunlop-Briere AF, Baird MC, Budzelaar PH: Remarkable reactions and intermediates in titanocene(IV) chemistry: migratory insertion reactions of 2,2-disubstituted-1-alkenes, intramolecular 1,5-sigma bond metathesis via epsilon-agostic interactions, and a rare example of a beta-agostic alkyltitanocene complex. J Am Chem Soc. 2010 Sep 29;132(38):13357-70. doi: 10.1021/ja104526v. [PubMed:20812708 ]
Youn K, Kim JY, Yeo H, Yun EY, Hwang JS, Jun M: Fatty Acid and Volatile Oil Compositions of Allomyrina dichotoma Larvae. Prev Nutr Food Sci. 2012 Dec;17(4):310-4. doi: 10.3746/pnf.2012.17.4.310. [PubMed:24471102 ]
Wikipedia [Link]

Showing metabocard for 2,4-Dimethyl-2-pentene (HMDB0061895)

MOL for HMDB0061895 (2,4-Dimethyl-2-pentene)

3D MOL for HMDB0061895 (2,4-Dimethyl-2-pentene)

3D SDF for HMDB0061895 (2,4-Dimethyl-2-pentene)

3D-SDF for HMDB0061895 (2,4-Dimethyl-2-pentene)

PDB for HMDB0061895 (2,4-Dimethyl-2-pentene)

3D PDB for HMDB0061895 (2,4-Dimethyl-2-pentene)

SMILES for HMDB0061895 (2,4-Dimethyl-2-pentene)

INCHI for HMDB0061895 (2,4-Dimethyl-2-pentene)

Structure for HMDB0061895 (2,4-Dimethyl-2-pentene)

3D Structure for HMDB0061895 (2,4-Dimethyl-2-pentene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra