CAS No.4838-65-7,1-HEXYL-PYRROLIDIN-2-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4838-65-7
Name:	1-HEXYL-PYRROLIDIN-2-ONE
Article Data:	9

Formula:	C₁₀H₁₉NO
Molecular Weight:	169.267
Synonyms:	1-Hexyl-2-pyrrolidinone;1-Hexyl-2-pyrrolidone;1-n-Hexylazacyclopentan-2-one;N-Hexyl-2-pyrrolidinone;N-Hexyl-2-pyrrolidone;
Density:	0.94 g/cm³
Melting Point:	4oC
Boiling Point:	278 °C at 760 mmHg
Flash Point:	116.2 °C
PSA:	20.31000
LogP:	2.12700

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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