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2687-94-7

Basic Information
CAS No.: 2687-94-7
Name: 2-Pyrrolidinone,1-octyl-
Article Data: 13
Cas Database
Molecular Structure:
Molecular Structure of 2687-94-7 (2-Pyrrolidinone,1-octyl-)
Formula: C12H23NO
Molecular Weight: 197.321
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;
EINECS: 403-700-8
Density: 0.926 g/cm3
Melting Point: -25 °C(lit.)
Boiling Point: 303.1 °C at 760 mmHg
Flash Point: 129 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: CorrosiveC, DangerousN
Risk Codes: 34-51/53
Safety: 23-26-36/37/39-45-1/2
Transport Information: UN 3267 8/PG 2
PSA: 20.31000
LogP: 2.90720
Synthetic route
616-45-5

2-pyrrolidinon

124-13-0

Octanal

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%
616-45-5

2-pyrrolidinon

111-83-1

1-bromo-octane

2687-94-7

1-n-octyl-2-pyrrolidinone

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

2-pyrrolidinon

111-85-3

1-Chlorooctane

1634-04-4

tert-butyl methyl ether

2687-94-7

1-n-octyl-2-pyrrolidinone

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide
112-16-3

n-dodecanoyl chloride

2687-94-7

1-n-octyl-2-pyrrolidinone

169283-93-6

lauroyloxybenzenesulfonate sodium

Conditions
ConditionsYield
98%
2687-94-7

1-n-octyl-2-pyrrolidinone

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%
2687-94-7

1-n-octyl-2-pyrrolidinone

43152-88-1

(+)-2-methyl octanoic acid chloride

2-methyloctanoyloxybenzenesulfonate sodium

Conditions
ConditionsYield
95.6%
2687-94-7

1-n-octyl-2-pyrrolidinone

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%
2687-94-7

1-n-octyl-2-pyrrolidinone

58973-23-2

N-octyl-γ-thiolactam

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

1-n-octyl-2-pyrrolidinone

70-55-3

toluene-4-sulfonamide

(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%
2687-94-7

1-n-octyl-2-pyrrolidinone

814-49-3

diethyl chlorophosphate

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%
Downstream Products
111-83-1
616-45-5
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    Product Name: N-Octyl pyrrolidone Synonyms: 1-OCTYLPYRROLIDIN-2-ONE;1-OCTYL-2-PYRROLIDINONE;1-OCTYL-2-PYRROLIDONE;1-N-OCTYL-2-PYRROLIDONE;N-OCTYL PYRROLIDONE;N-OCTYL-2-PYRROLIDONE;1-octyl-2-pyrrolidinon;2-Pyrrolidinone,1-octyl- CAS: 2687-94-7

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Chemistry

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

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.

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

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 .