n-Dodecane

n-Dodecane
Compound Structure:
Synonyms: Dodecane; n-Dodecane; Dihexyl; Bihexyl; Adakane 12; N-Dodecan; Duodecane; Dodecan; Dodekan; Undecane, methyl-; Normal dodecane; Norpar 13; Alkane C(12)
Compound ID: NMPC-1295
PubChem ID:

8182

Molecular Formula: C12H26
Canonical SMILES: CCCCCCCCCCCC
InChIKey: SNRUBQQJIBEYMU-UHFFFAOYSA-N
About the compound:

Dodecane is an alkane hydrocarbon with a straight-chain structure and various applications:

Chemical Structure and Isomers:

Dodecane is a straight-chain alkane with 12 carbon atoms, having the chemical formula C12H26.

It has 355 possible isomers, each differing in the arrangement of atoms but sharing the same molecular formula.

Sources:

It has been isolated from the essential oils of various plants, including Zingiberofficinale (ginger), indicating its role as a plant metabolite.

Physical Properties:

Dodecane appears as an oily liquid at room temperature. Being a hydrocarbon, it is part of the n-alkane series.

Uses and Applications:

As a solvent, dodecane is used in various industrial processes due to its ability to dissolve certain substances that are not easily soluble in water.

It serves as a distillation chaser, which helps in the separation of mixtures by distillation.

In nuclear reprocessing plants, dodecane is used as a diluent for tributyl phosphate (TBP).

It is also a component in scintillators, which are materials that luminesce when excited by ionizing radiation.

Dodecane's utility in both industrial and scientific contexts, such as in nuclear reprocessing and as a component in scintillators, highlights its significance beyond being a simple hydrocarbon. Its derivation from plant sources also indicates its broader role in natural processes.

GHS Hazard Statements

• H304 (56.14%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H319 (44.49%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

First Aid

1. Eyes:

• Remove contact lenses if present.

• Flush the eyes with water or saline for 20-30 minutes while simultaneously contacting medical assistance.

• Avoid applying any substances to the eyes without a doctor’s approval.

• Immediately transport the victim to a hospital, even if no symptoms are visible.

2. Skin:

• Immediately rinse the affected skin with water, removing contaminated clothing.

• Wash thoroughly with soap and water.

• If symptoms like redness or irritation appear, contact a physician and prepare for hospital transport.

3. Inhalation:

• Remove the affected individual to fresh air immediately.

• If symptoms occur, seek medical attention promptly.

4. Ingestion:

• Do not induce vomiting.

• If the victim is conscious and not convulsing, provide 1 or 2 glasses of water to dilute the chemical and contact a hospital or poison control center immediately.

• If the victim is convulsing or unconscious, ensure their airway is open, position them with the head lower than the body, and do not administer anything by mouth.

• Transport the victim to a hospital immediately (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.


Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

170.33 g/mol

XLogP3

6.1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

9

Exact Mass

170.203450829 g/mol

Monoisotopic Mass

170.203450829 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

12

Formal Charge

0

Complexity

56.4

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-dodecane is a clear colorless liquid. (NTP, 1992)

Boiling Point

216.3 °C

Melting Point

-9.55 °C

Density

0.7495 g/cu cm at 20 °C

Solubility 

Very soluble in ethyl alcohol, ethyl ether, acetone, chloroform, carbon tetrachloride

Vapor Pressure

0.13 [mmHg]

Source: PubChem                        

Source Species: Cucumis melo
Urena lobata
Dioscorea dumetorum
Hippocratea indica
Mucuna pruriens
Spathodea campanulata
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