3,3-Dimethylhexane

3,3-Dimethylhexane
Compound Structure:
Synonyms: 3,3-Dimethylhexane ;563-16-6 ;Hexane, 3,3-dimethyl- ;3,3-dimethyl-hexane
Compound ID: NMPC-302
PubChem ID:

11233

Molecular Formula: C8H18
Canonical SMILES: CCCC(C)(C)CC
InChIKey: KUMXLFIBWFCMOJ-UHFFFAOYSA-N
About the compound:

3,3-Dimethylhexane is a chemical compound classified as an alkane. It is essentially a hexane molecule with two methyl groups replacing two of the methylene hydrogens at the third carbon position. This modification results in a different chemical structure and different properties compared to hexane. 3,3-Dimethylhexane is found in various herbs and spices. It's a component of the oil extracted from Osmanthus fragrans (sweet osmanthus) and ginseng. It belongs to the family of acyclic alkanes, which are hydrocarbons without any cyclic (ring-like) structures. It is a colorless, odorless liquid with the chemical formula C8H18. This compound can have various applications, and one of its potential uses is in the removal of heavy metals. When cyanobacteria are exposed to aliphatic compounds like alkanes and certain heavy metals, they produce phytochemical compounds that can help remove heavy metals from the environment. 3,3-Dimethylhexane, being both an alkane and an aliphatic compound, can be used in this process. Additionally, 3,3-dimethylhexane is one of the main extracts from cinnamon bark when using supercritical carbon dioxide extraction. It is present in cinnamon bark along with other compounds, such as trans-cinnamaldehyde.

GHS Hazard Statements

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

H304: May be fatal if swallowed and enters airways [Danger Aspiration hazard]

H315: Causes skin irritation [Warning Skin corrosion/irritation]

H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]


Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

114.23 g/mol

XLogP3-AA

4.1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

3

Exact Mass

114.140850574 g/mol

Monoisotopic Mass

114.140850574 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

8

Formal Charge

0

Complexity

53.1

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

Liquid; [Aldrich MSDS]

Boiling Point

111.90 °C. @ 760.00 mm Hg

Melting Point

-126.1 °C

Vapor Pressure

28.6 [mmHg]

Source: PubChem

Source Species: Scleria depressa
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