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
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