3D Mol Similar

1-IODOOCTADECANE

: Iupac Name：1-iodooctadecane; CAS No.: 629-93-6; Molecular Weight：380.39085; Modify Date.: 2022-11-29 07:46; Introduction:
1-IODOOCTADECANE, with the chemical formula C18H37I and CAS registry number 629-93-6, is a compound known for its role as an alkyl halide. This colorless liquid, also referred to as Octadecyl iodide, is characterized by its long carbon chain with an iodine atom attached. It is commonly used as a starting material in organic synthesis and as a reagent in various chemical reactions. 1-IODOOCTADECANE has been studied for its potential applications in the fields of surfactants, lubricants, and coatings. It is an important compound in the field of chemistry, contributing to the development of new materials and chemical processes.
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1. Names and Identifiers

: 1.1 Name; 1-IODOOCTADECANE; 1.2 Synonyms; 1-iodo-octadecan 1-IODOOCTADECANE 1-IODOOCTADECANE1-IODOOCTADECANE1-IODOOCTADECANE1-IODOOCTADECANE 1-Octadecyl iodide EINECS 211-117-3 MFCD00001090 N-OCTADECYL IODIDE NSC 5544 Octadecane, 1-iodo- OCTADECYL IODIDE STEARYL IODIDE; View all

1.3 CAS No.: 629-93-6

1.4 CID: 12402

1.5 EINECS(EC#): 211-117-3

1.6 Molecular Formula: C18H37I (isomer)

1.7 Inchi: InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3

1.8 InChIkey: ZNJOCVLVYVOUGB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCCCI

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCCI

2. Properties

2.1 Density: 1.104

2.1 Melting point: 33-35℃

2.1 Boiling point: 194℃(2 torr)

2.1 Refractive index: 1.483

2.1 Flash Point: 147.8 °C

2.1 Precise Quality: 380.19400

2.1 PSA: 0.00000

2.1 logP: 7.68290

2.1 Appearance: Pale yellow crystalline

2.2 Chemical Properties: Solid. Light sensitive.

3. Use and Manufacturing

3.1 Usage: Reagent for introduction of C18 chain.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes of Octadecane, 1-iodo- (CAS NO.629-93-6): Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 3
F: 8-10

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. 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

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

629-93-6Total: 14 Synthesis Route

112-92-5 216 Suppliers

629-93-6 35 Suppliers

Literatures:
Bringmann, Gerhard; Schneider, Stephan Synthesis, 1983 , # 2 p. 139 - 141
Yield: ~93%

112-76-5 53 Suppliers

629-93-6 35 Suppliers

Literatures:
Journal fuer Praktische Chemie (Leipzig), , vol. <2>127, p. 278
Yield: null

637-55-8 11 Suppliers

629-93-6 35 Suppliers

Literatures:
Journal fuer Praktische Chemie (Leipzig), , vol. <2>127, p. 278
Yield: null

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8. Precursor and Product

precursor:

3386-32-1

6129-13-1

111-61-5

31081-59-1

65018-62-4

112-89-0

112-92-5

6898-45-9

112-76-5

637-55-8

62008-64-4

10034-85-2

6838-81-9

111-62-6

View all

product :

70877-18-8

121955-20-2

506-48-9

593-50-0

4292-25-5

117846-67-0

2380-21-4

61548-84-3

25371-55-5

25580-78-3

73811-01-5

93362-22-2

112-61-8

112-88-9

22986-70-5

22890-19-3

506-30-9

1649-73-6

629-83-4

67389-64-4

630-06-8

593-45-3

4445-06-1

66009-41-4

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9. Other Information

9.0 Manufacturing Info: Octadecane, 1-iodo-: INACTIVE

10. Computational chemical data

Molecular Weight: 380.39085g/mol
Molecular Formula: C₁₈H₃₇I
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 380.19400
Monoisotopic Mass: 380.19400
Complexity: 145
Rotatable Bond Count: 16
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 19
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: AAADcfB4AAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAgAAAACACCAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Recommended Suppliers

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Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
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Zhejiang Haiqiang Chemical Co.,Ltd. Audited Suppliers

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Octadecane, 1-iodo-

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