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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:43:05 UTC

Update Date

2023-02-21 17:20:32 UTC

HMDB ID

HMDB0031429

Secondary Accession Numbers

HMDB31429

Metabolite Identification

Common Name

2,4-Dimethyl-3-pentanone

Description

2,4-Dimethyl-3-pentanone, also known as diisopropyl ketone or (iso-C3H7)2co, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2,4-Dimethyl-3-pentanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2,4-Dimethyl-3-pentanone.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Iso-C3H7)2co	HMDB
2, 4-Dimethyl-3-pentanone	HMDB
2,4-Dimethyl-3-pentanone (diisopropyl ketone)	HMDB
2,4-Dimethylpentan-3-one	HMDB
3-PENTANONE,2,4-dimethyl	HMDB
Diisopropyl ketone	HMDB
DIIsopropylketone	HMDB
Isobutyrone	HMDB
Isopropyl ketone	HMDB

Chemical Formula

C₇H₁₄O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

IUPAC Name

2,4-dimethylpentan-3-one

Traditional Name

2,4-dimethyl-3-pentanone

CAS Registry Number

565-80-0

SMILES

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

InChI Identifier

InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3

InChI Key

HXVNBWAKAOHACI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031429)
Cytoplasm (HMDB: HMDB0031429)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0031429)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0031429)

Source

Endogenous

Endogenous (HMDB: HMDB0031429)

Exogenous

Food

Food (HMDB: HMDB0031429)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-69 °C	Not Available
Boiling Point	125.40 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.7 mg/mL at 25 °C	Not Available
LogP	1.86	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.12 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.59	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.6 m³·mol⁻¹	ChemAxon
Polarizability	13.97 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]+	126.453	31661259
DarkChem	[M-H]-	120.643	31661259
DeepCCS	[M+H]+	132.174	30932474
DeepCCS	[M-H]-	129.815	30932474
DeepCCS	[M-2H]-	166.14	30932474
DeepCCS	[M+Na]+	141.093	30932474
AllCCS	[M+H]+	126.8	32859911
AllCCS	[M+H-H2O]+	122.6	32859911
AllCCS	[M+NH4]+	130.7	32859911
AllCCS	[M+Na]+	131.8	32859911
AllCCS	[M-H]-	129.2	32859911
AllCCS	[M+Na-2H]-	132.6	32859911
AllCCS	[M+HCOO]-	136.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethyl-3-pentanone	CC(C)C(=O)C(C)C	1042.2	Standard polar	33892256
2,4-Dimethyl-3-pentanone	CC(C)C(=O)C(C)C	778.1	Standard non polar	33892256
2,4-Dimethyl-3-pentanone	CC(C)C(=O)C(C)C	790.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethyl-3-pentanone,1TMS,isomer #1	CC(C)=C(O[Si](C)(C)C)C(C)C	993.7	Semi standard non polar	33892256
2,4-Dimethyl-3-pentanone,1TMS,isomer #1	CC(C)=C(O[Si](C)(C)C)C(C)C	964.8	Standard non polar	33892256
2,4-Dimethyl-3-pentanone,1TBDMS,isomer #1	CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C	1220.7	Semi standard non polar	33892256
2,4-Dimethyl-3-pentanone,1TBDMS,isomer #1	CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C	1183.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)	splash10-0006-9000000000-1d1a0ce69adf31b36584	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)	splash10-0006-9000000000-ae8109b01439d115af03	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)	splash10-0006-9000000000-1d1a0ce69adf31b36584	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)	splash10-0006-9000000000-ae8109b01439d115af03	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethyl-3-pentanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-630cab4aaf4e20a086ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethyl-3-pentanone 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-3-pentanone 10V, Positive-QTOF	splash10-014i-2900000000-4de49e32e2a95ae01550	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Positive-QTOF	splash10-014i-7900000000-2e0373beec33d5088746	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Positive-QTOF	splash10-000w-9000000000-d6ba038464e8147c26dd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Negative-QTOF	splash10-03di-0900000000-77b1e5589923485fecf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Negative-QTOF	splash10-03di-2900000000-b8bf39e4eabd6b71771c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Negative-QTOF	splash10-052b-9100000000-4d45c82b2a926f454ad7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Positive-QTOF	splash10-00kb-9300000000-a37d0e6bd2340749f4f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Positive-QTOF	splash10-053s-9000000000-1b769712f56d5ef6f4eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Positive-QTOF	splash10-053r-9000000000-9d94243297765c42c725	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Negative-QTOF	splash10-03di-0900000000-87ba7764343ecec4c93f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Negative-QTOF	splash10-03di-3900000000-ac8a707c5431f92838fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Negative-QTOF	splash10-053s-9000000000-b4bb52051972bae9bd5b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces
Saliva

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	17314143	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

FDB003508

KNApSAcK ID

Not Available

Chemspider ID

10797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11271

PDB ID

Not Available

ChEBI ID

87754

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1164281

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 2,4-Dimethyl-3-pentanone (HMDB0031429)

MOL for HMDB0031429 (2,4-Dimethyl-3-pentanone)

3D MOL for HMDB0031429 (2,4-Dimethyl-3-pentanone)

3D SDF for HMDB0031429 (2,4-Dimethyl-3-pentanone)

3D-SDF for HMDB0031429 (2,4-Dimethyl-3-pentanone)

PDB for HMDB0031429 (2,4-Dimethyl-3-pentanone)

3D PDB for HMDB0031429 (2,4-Dimethyl-3-pentanone)

SMILES for HMDB0031429 (2,4-Dimethyl-3-pentanone)

INCHI for HMDB0031429 (2,4-Dimethyl-3-pentanone)

Structure for HMDB0031429 (2,4-Dimethyl-3-pentanone)

3D Structure for HMDB0031429 (2,4-Dimethyl-3-pentanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra