2-Heptanone, 6-methyl- (CED0181977)

Record Information

Version

1.0

Creation Date

2026-04-03 09:11:21 UTC

Update Date

2026-08-24 17:07:45 UTC

SynCED ID

CED0181977

Secondary Accession Numbers

CHEM063199

Identification

Common Name

2-Heptanone, 6-methyl-

Class

Small Molecule

Description

2-Heptanone, 6-methyl- is an organic compound with the formula C8H16O1 and an average molecular weight of 128.22 g/mol. 2-Heptanone, 6-methyl- belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance serves as an industrial nutrient and flavouring. It is identified in six recorded sources, including household cleaning and consumer products such as perfumes within detergents and soaps, soap detergents, and cigar cigarettes. It is also found in food, food processing and cookware, specifically in food contact materials and fermentation processes for beer. Additionally, the compound is released from electrical and electronic equipment, including electrically stimulated smoking devices. Recorded exposure routes for 2-Heptanone, 6-methyl- include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-6-heptanone	MeSH
6-Methyl-2-heptanone	MeSH

Chemical Formula

C₈H₁₆O₁

Average Molecular Mass

128.215 g/mol

Monoisotopic Mass

128.120 g/mol

CAS Registry Number

928-68-7

IUPAC Name

6-methylheptan-2-one

Traditional Name

2-heptanone, 6-methyl-

SMILES

CC(C)CCCC(C)=O

InChI Identifier

InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

InChI Key

DPLGXGDPPMLJHN-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

Oxygenated hydrocarbons (LMFA12000041 )

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	1.43 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.43	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	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	4	ChemAxon
Refractivity	39.17 m³·mol⁻¹	ChemAxon
Polarizability	16.14 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
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9000000000-5fc5ab3e184e915e1d0c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-0900000000-3e7fb40421408ca715d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08or-8900000000-339e1a3fb9be903ddb14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-fb3c99ab119c08d912bc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-069a629f71faa5df4c10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-3900000000-1e85df3f9288901dae1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-6f4c22d84e4afe9cc634	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2322.0 Log mg/kg [1300:4100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.359 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
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)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 0.0096 Supporting Reference Compounds 1 E-value 74.5017
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.0101 Supporting Reference Compounds 1 E-value 78.3163
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 1 E-value 23.5883
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 0.1046 Supporting Reference Compounds 197 E-value 814.381
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 0.1437 Supporting Reference Compounds 127 E-value 1118.77
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 0.0996 Supporting Reference Compounds 89 E-value 775.768
Click to view 3D structure	Aspartyl aminopeptidase	Q9ULA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.286 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 6 E-value 18.061
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.256 Low confidence Statistical Significance 0.0593 Supporting Reference Compounds 47 E-value 461.49
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 21 E-value 73.334
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.9952
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.87481
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 8.90e-04 Supporting Reference Compounds 1 E-value 6.92858
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 9.60e-04 Supporting Reference Compounds 1 E-value 7.47353
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 1 E-value 21.6421
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.219 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 1 E-value 23.9776
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.241 Low confidence Statistical Significance 0.0115 Supporting Reference Compounds 45 E-value 89.2931
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 8.10e-04 Supporting Reference Compounds 1 E-value 6.30579
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.6774
Click to view 3D structure	Aminopeptidase B	Q9H4A4	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.286 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 6 E-value 18.7617
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.241 Low confidence Statistical Significance 0.0069 Supporting Reference Compounds 26 E-value 53.9495
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.241 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 18 E-value 15.3363
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.262 Low confidence Statistical Significance 0.0857 Supporting Reference Compounds 42 E-value 666.856
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.25 Low confidence Statistical Significance 0.3414 Supporting Reference Compounds 192 E-value 2657.54