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N-Hexyl-2-Pyrrolidone

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Name

N-Hexyl-2-Pyrrolidone

EINECS N/A
CAS No. 4838-65-7 Density 0.94 g/cm3
PSA 20.31000 LogP 2.12700
Solubility N/A Melting Point 4oC
Formula C10H19NO Boiling Point 278 °C at 760 mmHg
Molecular Weight 169.267 Flash Point 116.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4838-65-7 (1-HEXYL-PYRROLIDIN-2-ONE) Hazard Symbols N/A
Synonyms

1-Hexyl-2-pyrrolidinone;1-Hexyl-2-pyrrolidone;1-n-Hexylazacyclopentan-2-one;N-Hexyl-2-pyrrolidinone;N-Hexyl-2-pyrrolidone;

Article Data 9

N-Hexyl-2-Pyrrolidone Specification

This chemical is called 2-Pyrrolidinone, 1-hexyl-, and its systematic name is 1-Hexylpyrrolidin-2-one. With the molecular formula of C10H19NO, its molecular weight is 169.26. The CAS registry number of this chemical is 4838-65-7. Additionally, its classification codes are Drug / Therapeutic Agent; Skin / Eye Irritant.

Other characteristics of the 2-Pyrrolidinone, 1-hexyl- can be summarised as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.66; (6)ACD/BCF (pH 7.4): 30.66; (7)ACD/KOC (pH 5.5): 403.39; (8)ACD/KOC (pH 7.4): 403.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 50 cm3; (15)Molar Volume: 179.8 cm3; (16)Polarizability: 19.82×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.94 g/cm3; (19)Flash Point: 116.2 °C; (20)Enthalpy of Vaporization: 51.66 kJ/mol; (21)Boiling Point: 278 °C at 760 mmHg; (22)Vapour Pressure: 0.00438 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1N(CCCCCC)CCC1
2.InChI: InChI=1/C10H19NO/c1-2-3-4-5-8-11-9-6-7-10(11)12/h2-9H2,1H3
3.InChIKey: BAWUFGWWCWMUNU-UHFFFAOYA

The toxicity data is as follows:

 
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 38, Pg. 2308, 1990.
Link to PubMed

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