METHYL 4-NITROBUTYRATE

The Butanoic acid,4-nitro-, methyl ester is an organic compound with the formula C₅H₉NO₄. The IUPAC name of this chemical is methyl 4-nitrobutanoate. With the CAS registry number 13013-02-0, it is also named as 4-Nitrobutyric acid methyl ester. The product's classification code is Drug / Therapeutic Agent. Besides, it is a clear yellow to amber liquid, which should be stored in a cool and dry place.

Physical properties about Butanoic acid,4-nitro-, methyl ester are: (1)ACD/LogP: 0.48; (2)ACD/LogD (pH 5.5): 0.48; (3)ACD/LogD (pH 7.4): 0.43; (4)ACD/BCF (pH 5.5): 1.37; (5)ACD/BCF (pH 7.4): 1.21; (6)ACD/KOC (pH 5.5): 43.58; (7)ACD/KOC (pH 7.4): 38.45; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 72.12 Å²; (11)Index of Refraction: 1.431; (12)Molar Refractivity: 33.01 cm³; (13)Molar Volume: 127.3 cm³; (14)Polarizability: 13.08×10^-24cm³; (15)Surface Tension: 37.1 dyne/cm; (16)Density: 1.155 g/cm³; (17)Flash Point: 107.3 °C; (18)Enthalpy of Vaporization: 47.54 kJ/mol; (19)Boiling Point: 238.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0422 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylic acid methyl ester and nitromethane. This reaction is a kind of Addition. This reaction will need catalyst 1,5,7-triazabicyclo[4.4.0]dec-5-ene. The reaction temperature is 0 °C. The yield is about 95%.

Uses of Butanoic acid,4-nitro-, methyl ester: it can be used to produce 5-hydroxy-4-nitro-hexanoic acid methyl ester. It will need reagent aqueous ethanol and potassium carbonate.

When you are using this chemical, please be cautious about it as the following:
When you are using it, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CCCC(=O)OC
(2)InChI: InChI=1/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
(3)InChIKey: UBSPKGKFFQKZJB-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
(5)Std. InChIKey: UBSPKGKFFQKZJB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	unreported	1gm/kg (1000mg/kg)		Farmakologiya i Toksikologiya Vol. 30, Pg. 56, 1967.