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3-Butoxypropionitrile

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Name

3-Butoxypropionitrile

EINECS 230-153-0
CAS No. 6959-71-3 Density 0.884 g/cm3
PSA 33.02000 LogP 1.71678
Solubility N/A Melting Point N/A
Formula C7H13NO Boiling Point 215.576 °C at 760 mmHg
Molecular Weight 127.186 Flash Point 88.201 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 6959-71-3 (3-Butoxypropionitrile) Hazard Symbols Xi
Synonyms

Propionitrile, 3-butoxy-;3-Butoxypropannitril;3-Butoxypropannitril [Czech];3-Butoxypropionitrile;4-03-00-00709 (Beilstein Handbook Reference);BRN 1747904;AI3-08628;NSC 65452;beta-Butoxy propionitrile;3-Butoxypropiononitrile;

Article Data 19

3-Butoxypropionitrile Consensus Reports

Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.

3-Butoxypropionitrile Specification

The 3-Butoxypropionitrile, with the CAS registry number 6959-71-3, is also known as Propanenitrile, 3-butoxy-. It belongs to the product categories of C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 230-153-0. This chemical's molecular formula is C7H13NO and molecular weight is 127.18. What's more, its systematic name is 3-Butoxypropanenitrile. Its classification code is Skin / Eye Irritant. 

Physical properties of 3-Butoxypropionitrile are: (1)ACD/LogP: 1.313; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.86; (6)ACD/BCF (pH 7.4): 5.86; (7)ACD/KOC (pH 5.5): 123.34; (8)ACD/KOC (pH 7.4): 123.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 36.138 cm3; (15)Molar Volume: 143.828 cm3; (16)Polarizability: 14.326×10-24cm3; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 0.884 g/cm3; (19)Flash Point: 88.201 °C; (20)Enthalpy of Vaporization: 45.192 kJ/mol; (21)Boiling Point: 215.576 °C at 760 mmHg; (22)Vapour Pressure: 0.1 mmHg at 25°C.

Uses of 3-Butoxypropionitrile: it can be used to produce 2-(2-butoxy-ethyl)-pyridine at the temperature of 25 °C. It will need solvent toluene with the reaction time of 2 hours. The yield is about 75%.

3-Butoxypropionitrile can be used to produce 2-(2-butoxy-ethyl)-pyridine at the temperature of 25 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCOCCCC
(2)Std. InChI: InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
(3)Std. InChIKey: AWVNJBFNHGQUQU-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 9, Pg. 135, 1957.
rabbit LD50 skin 8980uL/kg (8.98mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 7460mg/kg (7460mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

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