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N-Octyl pyrrolidone

CAS：2687-94-7
MW:197.322
MF：C12H23NO

N-Octyl pyrrolidone, with the chemical formula C12H23NO and CAS registry number 2687-94-7, is a compound known for its applications in various industries. This colorless liquid, also referred to as 1-Octylpyrrolidin-2-one, is characterized by its octyl and pyrrolidone functional groups. It is commonly used as a solvent, surfactant, and coupling agent in various formulations, including paints, coatings, and cleaning products. N-Octyl pyrrolidone exhibits excellent solvency power and can dissolve a wide range of polar and nonpolar compounds. It also has low volatility and high thermal stability, making it suitable for high-temperature applications. Additionally, N-Octyl pyrrolidone is biodegradable and has low toxicity, making it an environmentally friendly choice for many applications. Overall, N-Octyl pyrrolidone is a versatile compound with a wide range of industrial uses.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: N-Octyl pyrrolidone

1.2 Synonyms: 1-N-OCTYL-2-PYRROLIDONE; 1-n-octylazacyclopentan-2-one; 1-octyl-2-pyrrolidinon; 1-OCTYL-2-PYRROLIDINONE; 1-OCTYL-2-PYRROLIDONE; 1-OCTYLPYRROLIDIN-2-ONE; 1-octyl-pyrrolidone; 2-Pyrrolidinone, 1-octyl-; 2-Pyrrolidinone,1-octyl; 2-Pyrrolidinone,1-octyl-; caprylyl pyrrolidone; EINECS 403-700-8; MFCD00074965; N-n-Octylpyrrolidone; N-octyl-2-pyrrolidinone; N-OCTYL-2-PYRROLIDONE; N-Octylpyrrolidinone; N-Octylpyrrolidone; N-Octyl-Pyrrolidone; T5NVTJ A8;

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1.3 CAS No.: 2687-94-7

1.4 CID: 3033871

1.5 EINECS: 403-700-8; 608-013-9

1.6 Molecular Formula: C12H23NO

1.7 Inchi: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3

1.8 InChkey: WPPOGHDFAVQKLN-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCN1CCCC1=O

1.10 Isomers Smiles: CCCCCCCCN1CCCC1=O

2. Properties

2.1 Appearance: Liquid

2.2 Chemical Properties: Colorless or slightly yellow clear liquid

2.3 pKa: -0.42±0.20(Predicted)

2.4 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Description

N-Octyl pyrrolidone, with the chemical formula C12H23NO, has the CAS number 2687-94-7. It is a pyrrolidone derivative and appears as a colorless to pale yellow liquid with a mild odor. The basic structure of N-Octyl pyrrolidone consists of an octyl group attached to a pyrrolidone ring. This compound is soluble in organic solvents such as ethanol, acetone, and chloroform, but is insoluble in water. N-Octyl pyrrolidone is considered to be of low toxicity and is not expected to cause any adverse effects under normal handling and use. However, it may cause irritation to the skin and eyes upon direct contact. It is recommended to avoid inhalation and ingestion of this chemical. Safety precautions should be taken when handling N-Octyl pyrrolidone, such as wearing protective gloves and eyewear.

Applicable Fields

Solvent: N-Octyl pyrrolidone is commonly used as a solvent in various industries. Its purpose in this field involves its ability to dissolve and disperse other substances. The mechanism of action as a solvent is based on its molecular structure, which allows it to interact with different types of molecules and facilitate their dissolution.

Cosmetics: N-Octyl pyrrolidone is also used in the cosmetics industry. Its purpose in this field includes its emulsifying and solubilizing properties. The mechanism of action in cosmetics involves its ability to help mix oil and water-based ingredients, improving the stability and texture of cosmetic products.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Safety Profile: Moderately toxic by ingestion. Asevere skin and eye irritant. A corrosive. Combustibleliquid. When heated to decomposition it emits toxic fumesof NOx. N-Octyl pyrrolidone Supplier

4.2 Safety: Hazard Codes: C,N
Risk Statements: 34-51/53
R34:Causes burns.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 23-26-36/37/39-45-1/2
S1/2:Keep locked up and out of the reach of children.
S23:Do not breathe vapour.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3267 8/PG 2
WGK Germany: 2
HazardClass: 8

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4.3 Specification: N-Octyl pyrrolidone , its cas register number is 2687-94-7. It also can be called 1-Octyl-2-pyrrolidinone ; N-Octyl-2-pyrrolidone ; and N-Octylpyrrolidone .

4.4 Toxicity: LD50 orl-rat: 2050 mg/kg FCTOD7 26,475,88

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P391 Collect spillage.
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. Synthesis Route

2687-94-7Total: 3 Synthesis Route

616-45-5

124-13-0 108 Suppliers

2687-94-7 147 Suppliers

616-45-5

111-83-1 254 Suppliers

2687-94-7 147 Suppliers

7. Precursor and Product

precursor:

124-13-0

1634-04-4

616-45-5

111-85-3

111-83-1

product:

7335-08-2

111-83-1

8. Computed Properties

Molecular Weight：197.322g/mol
Molecular Formula：C₁₂H₂₃NO
Compound Is Canonicalized：True
Exact Mass：3.2
XLogP3-AA：197.177964357
Monoisotopic Mass：197.177964357
Complexity：168
Rotatable Bond Count：7
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：20.3
Heavy Atom Count：：14
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：AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABIAgAAEAAAABgCAAAEUgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9.Other Information

BRN: 1526318

Chemical Properties: Colorless or slightly yellow clear liquid

Synthesis Reference(s): The Journal of Organic Chemistry, 57, p. 3328, 1992 DOI: 10.1021/jo00038a019

Synthesis Reference(s): The Journal of Organic Chemistry, 59, p. 6378, 1994 DOI: 10.1021/jo00100a046

General Description: 1-Octyl-2-pyrrolidone is a permeation enhancer and its effect in transport of steroidal permeants across hairless mouse skin was investigated via a parallel pathway skin model.

Mesh Entry Terms: 1-octyl-2-pyrrolidone

Production: 1,000,000 - 10,000,000 lb

Manufacturing Info: Paint and coating manufacturing|2-Pyrrolidinone, 1-octyl-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Use Classification: EPA Safer Chemical Functional Use Classes -> Surfactants|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern|Cosmetics -> Cleansing; Foaming; Surfactant

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