Product Name

  • Name

    N-Octyl pyrrolidone

  • EINECS 403-700-8
  • CAS No. 2687-94-7
  • Article Data13
  • CAS DataBase
  • Density 0.926 g/cm3
  • Solubility 1.14-1.25g/L at 20℃
  • Melting Point -25 °C(lit.)
  • Formula C12H23NO
  • Boiling Point 303.1 °C at 760 mmHg
  • Molecular Weight 197.321
  • Flash Point 129 °C
  • Transport Information UN 3267 8/PG 2
  • Appearance
  • Safety 23-26-36/37/39-45-1/2
  • Risk Codes 34-51/53
  • Molecular Structure Molecular Structure of 2687-94-7 (N-Octyl pyrrolidone)
  • Hazard Symbols CorrosiveC, DangerousN
  • Synonyms 1-Octyl-2-pyrrolidinone;1-Octyl-2-pyrrolidone;AgsolEx 8;Flexidone 100;ISP-LP 100;LP 100;N-Octyl-2-pyrrolidinone;N-Octylpyrrolidone;N-n-Octyl-2-pyrrolidone;N-n-Octyl-a-pyrrolidone;Surfadone LP 100;N-Octyl-2-pyrrolidone;N-Octylpyrrolidinone;N-Octylbutyrolactam;
  • PSA 20.31000
  • LogP 2.90720

Synthetic route

2-pyrrolidinon
616-45-5

2-pyrrolidinon

Octanal
124-13-0

Octanal

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

Conditions
ConditionsYield
With hydrogen; sodium sulfate; palladium on activated charcoal In ethyl acetate at 100℃; under 30002.4 Torr; for 4h;93%
With hydrogen; sodium sulfate; palladium on activated charcoal In ethyl acetate at 100℃; under 30002.4 Torr; for 4h;93%
2-pyrrolidinon
616-45-5

2-pyrrolidinon

1-bromo-octane
111-83-1

1-bromo-octane

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

Conditions
ConditionsYield
With potassium tert-butylate In dimethyl sulfoxide85%
With NaH In toluene; Petroleum ether
2-pyrrolidinon
616-45-5

2-pyrrolidinon

1-Chlorooctane
111-85-3

1-Chlorooctane

tert-butyl methyl ether
1634-04-4

tert-butyl methyl ether

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide
...Expand
n-dodecanoyl chloride
112-16-3

n-dodecanoyl chloride

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

lauroyloxybenzenesulfonate sodium
169283-93-6

lauroyloxybenzenesulfonate sodium

Conditions
ConditionsYield
98%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

1-octylpyrrolidine hydrochloride

1-octylpyrrolidine hydrochloride

Conditions
ConditionsYield
Stage #1: 1-n-octyl-2-pyrrolidinone With bis(cyclopentadienyl)dihydrozirconium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane at 20℃; under 760.051 Torr; for 12h; Inert atmosphere;
Stage #2: With hydrogenchloride In diethyl ether Inert atmosphere;		97%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

(+)-2-methyl octanoic acid chloride
43152-88-1

(+)-2-methyl octanoic acid chloride

2-methyloctanoyloxybenzenesulfonate sodium

2-methyloctanoyloxybenzenesulfonate sodium

Conditions
ConditionsYield
95.6%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

HRS-1-97
7335-08-2

HRS-1-97

Conditions
ConditionsYield
With 9-borabicyclo[3.3.1]nonane dimer In tetrahydrofuran at 65℃; for 1h;93%
With C25H42N6Rh(1+)*F6Sb(1-); phenylsilane In neat (no solvent) at 30℃; for 20h; Glovebox; Inert atmosphere; Sealed tube;91%
With lithium dimethylamino borohydride In tetrahydrofuran at 65℃; for 2h;89%
With diisobutylaluminum borohydride In tetrahydrofuran at 0 - 25℃; Inert atmosphere;87%
With diisobutylaluminum borohydride In tetrahydrofuran at 25℃; for 1h; Inert atmosphere;87%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

N-octyl-γ-thiolactam
58973-23-2

N-octyl-γ-thiolactam

Conditions
ConditionsYield
With sulfur; dmap; trichlorosilane In toluene at 115℃; for 6h;87%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

toluene-4-sulfonamide
70-55-3

toluene-4-sulfonamide

(E)-4-methyl-N-(1-octylpyrrolidin-2-ylidene)benzenesulfonamide

(E)-4-methyl-N-(1-octylpyrrolidin-2-ylidene)benzenesulfonamide

Conditions
ConditionsYield
With diazoacetic acid ethyl ester; zinc trifluoromethanesulfonate In cyclohexane for 12h; Reflux; stereoselective reaction;76%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

diethyl chlorophosphate
814-49-3

diethyl chlorophosphate

1-n-octyl-3-(diethoxyphosphinyl)-2-pyrrolidinone

1-n-octyl-3-(diethoxyphosphinyl)-2-pyrrolidinone

Conditions
ConditionsYield
Stage #1: 1-n-octyl-2-pyrrolidinone With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 0.5h;
Stage #2: diethyl chlorophosphate In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane at -78 - 20℃; for 0.5h;
Stage #3: With lithium diisopropyl amide In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane at -78 - 20℃; for 2h; Further stages.;		68%
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

nitromethane
75-52-5

nitromethane

2-[1-Nitro-meth-(E)-ylidene]-1-octyl-pyrrolidine
139095-96-8

2-[1-Nitro-meth-(E)-ylidene]-1-octyl-pyrrolidine

Conditions
ConditionsYield
With sodium methylate; dimethyl sulfate
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

diethyl chlorophosphate
814-49-3

diethyl chlorophosphate

A

phosphoric acid diethyl ester 1-octyl-4,5-dihydro-1H-pyrrol-2-yl ester

phosphoric acid diethyl ester 1-octyl-4,5-dihydro-1H-pyrrol-2-yl ester

B

C16H31NO4P(1-)

C16H31NO4P(1-)

Conditions
ConditionsYield
Stage #1: 1-n-octyl-2-pyrrolidinone With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 0.5h;
Stage #2: diethyl chlorophosphate In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane at -78 - 20℃; for 0.5h; Further stages.;
...Expand
diethyl phosphorylchloridite
589-57-1

diethyl phosphorylchloridite

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

C20H41NO5P2

C20H41NO5P2

Conditions
ConditionsYield
Stage #1: 1-n-octyl-2-pyrrolidinone With lithium diisopropyl amide In diethyl ether; hexane at -78℃; for 1h;
Stage #2: diethyl phosphorylchloridite In N,N,N,N,N,N-hexamethylphosphoric triamide; diethyl ether; hexane at -78 - 0℃; for 2h;
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

[3-(diethoxy-phosphoryl)-1-octyl-2-oxo-pyrrolidin-3-yl]-phosphonic acid diethyl ester

[3-(diethoxy-phosphoryl)-1-octyl-2-oxo-pyrrolidin-3-yl]-phosphonic acid diethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: LDA / diethyl ether; hexane / 1 h / -78 °C
1.2: diethyl ether; hexane; hexamethylphosphoric acid triamide / 2 h / -78 - 0 °C
2.1: 30 percent H2O2 / diethyl ether; hexane; hexamethylphosphoric acid triamide / 0.17 h / 0 °C
View Scheme
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

C-(1-Octyl-pyrrolidin-2-yl)-methylamine
139095-97-9

C-(1-Octyl-pyrrolidin-2-yl)-methylamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dimethyl sulfate, NaOMe
2: H2 / Raney Ni
View Scheme
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

(S)-(1-noctylpyrrolidin-2-yl)methanamine
139165-80-3

(S)-(1-noctylpyrrolidin-2-yl)methanamine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: dimethyl sulfate, NaOMe
2: H2 / Raney Ni
View Scheme
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

C-((R)-1-Octyl-pyrrolidin-2-yl)-methylamine
139165-79-0

C-((R)-1-Octyl-pyrrolidin-2-yl)-methylamine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: dimethyl sulfate, NaOMe
2: H2 / Raney Ni
View Scheme
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

2-Methoxy-N-((S)-1-octyl-pyrrolidin-2-ylmethyl)-5-sulfamoyl-benzamide
139095-53-7

2-Methoxy-N-((S)-1-octyl-pyrrolidin-2-ylmethyl)-5-sulfamoyl-benzamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: dimethyl sulfate, NaOMe
2: H2 / Raney Ni
4: dimethylformamide; tetrahydrofuran / 2 h / -10 - 20 °C
View Scheme
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

2-Methoxy-N-((R)-1-octyl-pyrrolidin-2-ylmethyl)-5-sulfamoyl-benzamide
139095-52-6

2-Methoxy-N-((R)-1-octyl-pyrrolidin-2-ylmethyl)-5-sulfamoyl-benzamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: dimethyl sulfate, NaOMe
2: H2 / Raney Ni
4: dimethylformamide; tetrahydrofuran / 2 h / -10 - 20 °C
View Scheme
Nonanoyl chloride
764-85-2

Nonanoyl chloride

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

nonanoyloxybenzenesulfonate sodium
181213-09-2

nonanoyloxybenzenesulfonate sodium

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

A

2-pyrrolidinon
616-45-5

2-pyrrolidinon

B

1-bromo-octane
111-83-1

1-bromo-octane

1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

4-chloro-benzenesulfonic acid
98-66-8

4-chloro-benzenesulfonic acid

C12H23NO*C6H5ClO3S

C12H23NO*C6H5ClO3S

Conditions
ConditionsYield
at 20℃;
1-n-octyl-2-pyrrolidinone
2687-94-7

1-n-octyl-2-pyrrolidinone

acetic acid
64-19-7

acetic acid

1-octyl-2-pyrrolidone acetate

1-octyl-2-pyrrolidone acetate

Conditions
ConditionsYield
at 20℃;

N-Octyl pyrrolidone Chemical Properties

Molecular Formula: C12H23NO
Molecular Weight: 197.32
EINECS: 403-700-8 
Index of Refraction: 1.468
Molar Refractivity: 59.26 cm3
Molar Volume: 212.8 cm3
Surface Tension: 33.6 dyne/cm
Density: 0.926 g/cm3
Flash Point: 129 °C
Enthalpy of Vaporization: 54.34 kJ/mol
Boiling Point: 303.1 °C at 760 mmHg
Vapour Pressure: 0.000948 mmHg at 25 °C
Melting point: -25 °C(lit.)
Structure of N-Octyl pyrrolidone (CAS NO.2687-94-7):
                     
IUPAC Name: 1-Octylpyrrolidin-2-one
Canonical SMILES: CCCCCCCCN1CCCC1=O
InChI: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
InChIKey: WPPOGHDFAVQKLN-UHFFFAOYSA-N
Product Category of Poly(acrylamide-co-diallyldimethylammonium chloride) (CAS NO.26590-05-6): Heterocyclic Building Blocks;Pyrrolidines

N-Octyl pyrrolidone Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 2gm/kg (2000mg/kg)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1290-1125,
rat LD50 oral 2050mg/kg (2050mg/kg) GASTROINTESTINAL: OTHER CHANGES
LIVER: OTHER CHANGES
KIDNEY, URETER, AND BLADDER: OTHER CHANGES		 Food and Chemical Toxicology. Vol. 26, Pg. 475, 1988.

N-Octyl pyrrolidone Safety Profile

Hazard Codes: CorrosiveC,DangerousN
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

N-Octyl pyrrolidone 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 .

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