2,4-Dimethyl-3-pentanone (CED0026010)

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:50 UTC

Update Date

2026-08-23 21:14:15 UTC

Accession Number

CHEM012834

Identification

Common Name

2,4-Dimethyl-3-pentanone

Class

Small Molecule

Description

2,4-Dimethyl-3-pentanone is an organic compound with the chemical formula C7H14O and an average molecular weight of 114.19 g/mol. 2,4-Dimethyl-3-pentanone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound is found in or released from 34 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, adjustable resistors, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials, among 15 other sources. In the realm of household cleaning and consumer products, it is linked to bleaching agents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, pipe accessories, and three additional sources. Regarding building and construction, it is found in ceilings, fencing, and ladders. Additionally, it is present in food, food processing, and cookware, specifically in processing meats, food preservation, and fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

114.186 g/mol

Monoisotopic Mass

114.104 g/mol

CAS Registry Number

565-80-0

IUPAC Name

2,4-dimethylpentan-3-one

Traditional Name

2,4-dimethyl-3-pentanone

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0006-9000000000-1d1a0ce69adf31b36584	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9000000000-ae8109b01439d115af03	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9000000000-1d1a0ce69adf31b36584	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9000000000-ae8109b01439d115af03	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00dl-9000000000-630cab4aaf4e20a086ef	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-4de49e32e2a95ae01550	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-7900000000-2e0373beec33d5088746	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000w-9000000000-d6ba038464e8147c26dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-77b1e5589923485fecf6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2900000000-b8bf39e4eabd6b71771c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-9100000000-4d45c82b2a926f454ad7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-9300000000-a37d0e6bd2340749f4f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053s-9000000000-1b769712f56d5ef6f4eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9000000000-9d94243297765c42c725	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-87ba7764343ecec4c93f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-3900000000-ac8a707c5431f92838fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053s-9000000000-b4bb52051972bae9bd5b	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2184.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	6.22794
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2512.27
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	4115.42
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3287.88
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3557.09
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	14.1686
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	11.9109
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	0.389246
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	11.2881
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	3425.21
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	4283.58
Click to view 3D structure	D-alanyl-D-alanine dipeptidase	Q06241	Enterococcus faecium	Predicted (SEA)	20.0851
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	137.637
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	2896.61
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	1339.47
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	16.4262
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5600.78
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	5439.09
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	52.3925
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	3565.49
Click to view 3D structure	D-alanyl-D-alanine carboxypeptidase	P39045	Actinomadura sp. (strain R39)	Predicted (SEA)	322.062
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	559.658
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	1431.49
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	6091.86
Click to view 3D structure	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	94.1197