3D Mol Similar

Octadecane

: Iupac Name：octadecane; CAS No.: 593-45-3; Molecular Weight：254.49432; Modify Date.: 2022-11-12 07:47; Introduction:
Octadecane, with the chemical formula C18H38 and CAS registry number 593-45-3, is a compound known for its role as a hydrocarbon. This colorless liquid, also referred to as n-octadecane, is characterized by its 18 carbon atoms in a straight chain. It is commonly used as a reference compound in chromatography and as a solvent in various industries. Octadecane has been studied for its thermal properties and its potential as a phase change material. It is an important compound in the field of materials science and energy storage, contributing to the development of efficient heat transfer systems and thermal energy storage technologies.
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1. Names and Identifiers

: 1.1 Name; Octadecane; 1.2 Synonyms; 8K6 EINECS 209-790-3 MFCD00009007 n-Octadecan n-octadecane n-Octadecane 0 n-Octadecane for synthesis N-OCTADECANE REFERENCE SUBSTANCE FOR GAS n-Octadecane, δ13C: -30.71 O652_ALDRICH Octadecan Octadecane [Standard Material for GC] Octadecane, n- Oktadekan; View all

1.3 CAS No.: 593-45-3

1.4 CID: 11635

1.5 EINECS(EC#): 209-790-3

1.6 Molecular Formula: C18H38 (isomer)

1.7 Inchi: InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

1.8 InChIkey: RZJRJXONCZWCBN-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCC

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCC

2. Properties

2.1 Density: 0.777

2.1 Melting point: 28-31℃

2.1 Boiling point: 317℃

2.1 Refractive index: 1.4390

2.1 Flash Point: 166℃

2.2 Precise Quality: 254.29700

2.2 PSA: 0.00000

2.2 logP: 7.26780

2.2 Solubility: <0.0001g/l insoluble

2.3 VaporDensity: 8.8 (vs air)

2.4 Appearance: clear semi-liquid

2.5 Storage: Ambient temperatures.

2.6 Chemical Properties: white crystals or powder

2.7 Color/Form: White

2.8 Decomposition: Hazardous decomposition products formed under fire conditions. Carbon oxides.

2.9 Odor: Fuel-like

2.10 Water Solubility: Insoluble

2.11 Stability: Stable. Combustible. Incompatible with strong oxidizing agents.

2.12 StorageTemp: room temp

3. Use and Manufacturing

3.1 Definition: ChEBI: A straight-chain alkane carrying 18 carbon atoms.

3.2 General Description: Colorless liquid.

3.3 Purification Methods: Crystallise it from acetone and distil it from sodium in a vacuum. [Beilstein 1 IV 553.] Octadecane Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS08

4.1 Hazard Codes: Xi

4.1 Signal Word: Danger

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Packing Group: Z01

4.1 Fire Hazard: Combustible.

4.2 Hazard Declaration: H304

4.2 RIDADR: HAZARD

4.2 Caution Statement: P301 + P310-P331

4.2 WGK Germany: 3

4.2 Safety: Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:3

4.3 Specification: white crystals or powder
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Aspiration hazard, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H304 May be fatal if swallowed and enters airways
Precautionary statement(s)
Prevention	none
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P331 Do NOT induce vomiting.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

7. Synthesis Route

593-45-3Total: 111 Synthesis Route

57-11-4 1298 Suppliers

593-45-3 67 Suppliers

Literatures:
Gevorgyan; Rubin; Liu; Yamamoto Journal of Organic Chemistry, 2001 , vol. 66, # 5 p. 1672 - 1675
Yield: ~93%

57-11-4 1298 Suppliers

629-78-7 59 Suppliers

593-45-3 67 Suppliers

Literatures:
Chemistry - A European Journal, , vol. 19, # 30 p. 9833 - 9842
Yield: null

57-11-4 1298 Suppliers

629-78-7 59 Suppliers

593-45-3 67 Suppliers

112-88-9 61 Suppliers

Literatures:
Advanced Synthesis and Catalysis, , vol. 353, # 14-15 p. 2577 - 2583
Yield: ~13%

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8. Precursor and Product

precursor:

629-93-6

592-41-6

111-61-5

124-30-1

143-08-8

822-23-1

57-11-4

56-81-5

112-20-9

334-48-5

646-30-0

112-89-0

112-92-5

112-61-8

871-70-5

124-19-6

112-88-9

112-96-9

693-58-3

629-89-0

143-07-7

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product :

629-92-5

75-28-5

142-82-5

106-42-3

3386-33-2

589-81-1

593-50-0

629-96-9

592-27-8

112-92-5

13893-34-0

2216-33-3

661-19-8

871-83-0

629-78-7

506-52-5

506-51-4

55045-14-2

629-50-5

64-17-5

107-83-5

557-61-9

1779-13-1

71662-61-8

78-78-4

10147-41-8

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9. Other Information

9.0 Usage: n-octadecane is used as solvent, lubricant, transformer oil and anti-corrosion agents. It is also used in paraffin as well as chemical intermediate in organic synthesis. It plays an important role in pheromones as a chemical messenger. N-Octadecane/ molecular sieve 5A composites find application as thermal storage material.

9.1 Usage: n-octadecane is used as a solvent, a lubricant, transformer oil and an anti-corrosion agent. It is also used in paraffin and as a chemical intermediate in organic synthesis. It plays an important role in pheromones as a chemical messenger. N-Octadecane/ molecular sieve 5A composites find application as thermal storage material.

9.2 BRN: 1740138

9.3 Description: Octadecane is an alkane hydrocarbon that has the molecular formula CH3(CH2)16CH3. It is a straight-chain alkane that carries 18 carbon atoms. Octadecane has a role as a plant metabolite and a bacterial metabolite. It is found in alcoholic beverages, hop oil, aband other plant resources. Octadecane is a colorless liquid that has a fuel-like smell. It is soluble in water, slightly soluble in ethanol and soluble. It is also soluble in acetone, ethyl ether, chloroform, petroleum, ether, and coal tar hydrocarbons.

9.4 Chemical Properties: white crystals or powder

9.5 Definition: ChEBI: A straight-chain alkane carrying 18 carbon atoms.

9.6 Synthesis Reference(s): The Journal of Organic Chemistry, 52, p. 472, 1987 DOI: 10.1021/jo00379a037
Tetrahedron Letters, 31, p. 5093, 1990 DOI: 10.1016/S0040-4039(00)97814-6

9.7 General Description: Colorless liquid.

9.8 Reactivity Profile: Saturated aliphatic hydrocarbons, such as Octadecane, may be incompatible with strong oxidizing agents like nitric acid. Charring of the hydrocarbon may occur followed by ignition of unreacted hydrocarbon and other nearby combustibles. In other settings, aliphatic saturated hydrocarbons are mostly unreactive. They are not affected by aqueous solutions of acids, alkalis, most oxidizing agents, and most reducing agents. When heated sufficiently or when ignited in the presence of air, oxygen or strong oxidizing agents, they burn exothermically to produce carbon dioxide and water.

9.9 Fire Hazard: Combustible.

9.10 Purification Methods: Crystallise it from acetone and distil it from sodium in a vacuum. [Beilstein 1 IV 553.]

10. Computational chemical data

Molecular Weight: 254.49432g/mol
Molecular Formula: C₁₈H₃₈
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 254.297351212
Monoisotopic Mass: 254.297351212
Complexity: 112
Rotatable Bond Count: 15
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

How to Achieve Green Production of Octadecane? Oct 28 2023
Octadecane is an important pharmaceutical raw material widely used in the pharmaceutical industry. Implementing green production processes is crucial for reducing environmental impact and improving p..
What is Octadecane and How is it Prepared? Aug 25 2020
Background and Overview[1] Octadecane is a type of linear alkane. As a key component of environmentally friendly liquid compounds and diesel cold improvers, linear alkanes are widely used. Additionall..

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N-OCTADECANE