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1-Butanol,4-nitro-, 1-acetate

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Name

1-Butanol,4-nitro-, 1-acetate

EINECS
CAS No. 21461-50-7 Density 1.12 g/cm3
Solubility Melting Point
Formula C6H11NO4 Boiling Point 239.4 °C at 760 mmHg
Molecular Weight 161.16 Flash Point 107.6 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 21461-50-7 (1-Butanol,4-nitro-, 1-acetate) Hazard Symbols
Synonyms

1-Butanol,4-nitro-, acetate (ester) (8CI,9CI);4-Nitrobutyl acetate;NSC 106860;

 

1-Butanol,4-nitro-, 1-acetate Specification

The 1-Butanol,4-nitro-, 1-acetate has the CAS registry number 21461-50-7. This chemical's molecular formula is C6H11NO4 and molecular weight is 161.16. What's more, its systematic name is 4-nitrobutyl acetate. 

Physical properties of 1-Butanol,4-nitro-, 1-acetate are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 72.12 Å2; (7)Index of Refraction: 1.436; (8)Molar Refractivity: 37.64 cm3; (9)Molar Volume: 143.8 cm3; (10)Polarizability: 14.92×10-24 cm3; (11)Surface Tension: 36.7 dyne/cm; (12)Density: 1.12 g/cm3; (13)Flash Point: 107.6 °C; (14)Enthalpy of Vaporization: 47.63 kJ/mol; (15)Boiling Point: 239.4 °C at 760 mmHg; (16)Vapour Pressure: 0.0402 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCCCC[N+]([O-])=O)C
(2)InChI: InChI=1/C6H11NO4/c1-6(8)11-5-3-2-4-7(9)10/h2-5H2,1H3
(3)InChIKey: LWNFHUWYPBFSSE-UHFFFAOYAI

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