3D Mol Similar

CYCLOOCTANONE

: Iupac Name：cyclooctanone; CAS No.: 502-49-8; Molecular Weight：126.199; Modify Date.: 2022-10-31 06:10; Introduction:
CYCLOOCTANONE, with the chemical formula C8H14O and CAS registry number 502-49-8, is a cyclic ketone compound. It is a colorless liquid with a camphor-like odor. CYCLOOCTANONE is primarily used as a solvent in various industries, including pharmaceuticals, coatings, and perfumes. It is also utilized as an intermediate in the synthesis of other compounds. CYCLOOCTANONE exhibits low toxicity and is considered relatively stable under normal conditions. It is important to handle and store CYCLOOCTANONE in a well-ventilated area away from heat and open flames. Overall, CYCLOOCTANONE plays a significant role in various chemical processes due to its solvent properties and versatility as a building block in organic synthesis.
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1. Names and Identifiers

: 1.1 Name; CYCLOOCTANONE; 1.2 Synonyms; Azelaone CYCLOOCTAN-1-ONE NSC 9475 TIMTEC-BB SBB008888

1.3 CAS No.: 502-49-8

1.4 CID: 10403

1.5 EINECS(EC#): 207-940-2

1.6 Molecular Formula: C8H14O (isomer)

1.7 Inchi: InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2

1.8 InChIkey: IIRFCWANHMSDCG-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CCCC(=O)CCC1

1.10 Isomers Smiles: C1CCCC(=O)CCC1

2. Properties

2.1 Density: 0.958

2.1 Melting point: 39-44℃

2.1 Boiling point: 195-197℃

2.1 Refractive index: 1.447

2.1 Flash Point: 74℃

2.1 Precise Quality: 126.10400

2.1 PSA: 17.07000

2.1 logP: 2.29980

2.1 Solubility: 15g/l

2.2 Appearance: colorless - white Solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: colorless to white crystalline low melting solid

2.5 Color/Form: Colorless to white

2.6 PH: 7 (15g/l, H2O, 20℃)

2.7 Water Solubility: Solubility in water: 15g/l (20°C)

2.8 StorageTemp: 0-10°C

3. Use and Manufacturing

3.1 Purification Methods: Purify the ketone by sublimation after drying with Linde type 13X molecular sieves. The semicarbazone has m 168-169o (from dioxane) [Kohler et al. J Am Chem Soc 61 1060 1939]. The oxime has m 36-37o after subliming at high vacuum or distillation and has b 128-129o /14mm. The iso-oxime has m 72-73o [Ruzicka et al. Helv Chim Acta 32 548 1949]. [Beilstein 7 III 77, 7 IV 49.] CYCLOOCTANONE Preparation Products And Raw materials Raw materials

3.2 Usage: Cyclooctanone is a aliphatic cycle that exhibited inhibitory activity towards aldosterone synthase, a promising therapeutic target for the treatment of cardiovascular diseases related to abnormally high aldosterone level.

4. Safety and Handling

4.1 Hazard Codes: C

4.1 Risk Statements: R34

4.1 Safety Statements: S26;S36/37/39;S45

4.1 Hazard Class: 8

4.1 RIDADR: UN Number

4.1 WGK Germany: 3

4.1 RTECS: GX9800000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Moderately toxic by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Hazard Codes: C
C: Corrosive
Risk Statements: 34
34: Causes burns
Safety Statements: 45-36/37/39-26
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39: Wear suitable protective clothing, gloves and eye/face protection

4.3 Toxicity

ipr-mus LD50:740 mg/kg

COREAF Comptes Rendus Hebdomadaires des Seances de l’Academie des Sciences. 254 (1962),2245.

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. Synthesis Route

502-49-8Total: 145 Synthesis Route

696-71-9 21 Suppliers

502-49-8 108 Suppliers

Literatures:
Yusubov, Mekhman S.; Nemykin, Victor N.; Zhdankin, Viktor V. Tetrahedron, 2010 , vol. 66, # 31 p. 5745 - 5752
Yield: ~99%

286-62-4 14 Suppliers

502-49-8 108 Suppliers

Literatures:
Zakharkin, L. I.; Guseva, V. V.; Kamernitskii, D. A. Journal of Organic Chemistry USSR (English Translation), 1989 , vol. 25, # 1.1 p. 99 - 102 Zhurnal Organicheskoi Khimii, 1989 , vol. 25, # 1 p. 111 - 114
Yield: ~97%

183-03-9

502-49-8 108 Suppliers

Literatures:
Quindon, Yvan; Morton, Howard E.; Yoakim, Christiane Tetrahedron Letters, 1983 , vol. 24, # 37 p. 3969 - 3972
Yield: ~89%

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7. Other Information

7.0 Usage: Cyclooctanone is a aliphatic cycle that exhibited inhibitory activity towards aldosterone synthase, a promising therapeutic target for the treatment of cardiovascular diseases related to abnormally high aldosterone level. It is also used in the synthesis of 14-membered lactones.

8. Computational chemical data

Molecular Weight: 126.199g/mol
Molecular Formula: C₈H₁₄O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 126.104465066
Monoisotopic Mass: 126.104465066
Complexity: 86.7
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.1
Heavy Atom Count: 9
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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAGgAAAAAACASAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

What is CYCLOOCTANONE and how is it used in organic synthesis and medicine? Sep 12 2024
CYCLOOCTANONE, also known as Cyclooctanone, is a white crystalline solid at room temperature and pressure. It is soluble in water to some extent and can dissolve in common organic solvents such as et..
What is the synthesis of CYCLOOCTANONE and its applications? Sep 11 2023
Background and Overview Carbonyl groups are important functional groups in various natural products and biologically active molecules. Carbonyl compounds, due to their excellent reactivity, have becom..

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Cyclooctanone