2-Heptanone

2-Heptanone
Compound Structure:
Synonyms: 2-HEPTANONE;Heptan-2-one;110-43-0;Methyl pentyl ketone;Butylacetone;Amyl methyl ketone;Methyl amyl ketone;Methyl n-amyl ketone;n-Amyl methyl ketone;n-Pentyl methyl ketone;Pentyl methyl ketone;Methyl n-pentyl ketone
Compound ID: NMPC-241
PubChem ID:

8051

Molecular Formula: C7H14O
Canonical SMILES: CCCCCC(=O)C
InChIKey: CATSNJVOTSVZJV-UHFFFAOYSA-N
About the compound:

N-amyl methyl ketone, also known as 2-heptanone, is a clear colorless liquid with a flash point of 126 °F. It is less dense than water and only slightly soluble in water, causing it to float on water. The vapor of this compound is heavier than air. N-amyl methyl ketone is used as a synthetic flavoring and in perfumes. Heptan-2-one, or 2-heptanone, is classified as a dialkyl ketone with methyl and pentyl as the alkyl groups. It plays a role as a pheromone and is a metabolite in mice. 2-Heptanone has a fruity, banana-like odor and is a colorless, water-like liquid. It is used as a food additive, contributing to the aroma of certain foods and beverages. In mice, 2-heptanone is a urinary component and a pheromone. It has a high affinity for the main olfactory epithelium. Researchers have found that it agonizes a specific olfactory receptor and that this receptor selectively binds to 2-heptanone. This compound has also been investigated for its role in alerting other rats in response to stress and in attracting certain species of worms. In honey bees, 2-heptanone is excreted when they bite small pests within the colony and is used as an anesthetic to disable the pests. Exposure to 2-heptanone can cause irritation of the skin, eyes, and respiratory system, along with symptoms such as headaches, vomiting, and nausea in humans. It is also absorbed through the skin, inhalation, and ingestion.

https://en.wikipedia.org/wiki/2-Heptanone

GHS Hazard Statements

H226: Flammable liquid and vapor [Warning Flammable liquids]

H302: Harmful if swallowed [Warning Acute toxicity, oral]

H332: Harmful if inhaled [Warning Acute toxicity, inhalation]


Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

114.19 g/mol

XLogP3

2

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

4

Exact Mass

114.104465066 g/mol

Monoisotopic Mass

114.104465066 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

8

Formal Charge

0

Complexity

66.8

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

N-amyl methyl ketone appears as a clear colorless liquid. Flash point 126 °F. Less dense than water and only slightly soluble in water. Hence floats on water. Vapors heavier than air. Density 6.8 lb / gal. Used as a synthetic flavoring and in perfumes.

 

Boiling Point

300 °F at 760 mmHg (USCG, 1999)

Melting Point

-31 °F (USCG, 1999)

Density

0.82 (USCG, 1999)

Solubility 

0.4 % (NIOSH, 2022)

Vapor Pressure

3 mmHg (NIOSH, 2022)

Source: PubChem

Source Species: Hirsute Palisota
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