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2687-94-7

Basic Information
CAS No.: 2687-94-7
Name: 2-Pyrrolidinone,1-octyl-
Molecular Structure:
Molecular Structure of 2687-94-7 (2-Pyrrolidinone,1-octyl-)
Formula: C12H23NO
Molecular Weight: 197.32
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:
Appearance:
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
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 .