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13154-31-9

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Basic Information
CAS No.: 13154-31-9
Name: 2-NITROCYCLODODECANONE
Article Data: 12
Molecular Structure:
Molecular Structure of 13154-31-9 (2-NITROCYCLODODECANONE)
Formula: C12H21NO3
Molecular Weight: 227.304
Synonyms: 2-Nitro-1-cyclododecanone;2-Nitrocyclododecanone;NSC 339629;
Density: 1.04g/cm3
Melting Point: 77-80 °C(lit.)
Boiling Point: 366.2 °C at 760 mmHg
Flash Point: 164.1 °C
PSA: 62.89000
LogP: 3.63860
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Specification

The Cyclododecanone,2-nitro-, with CAS registry number 13154-31-9, belongs to the following product categories: (1)C11 to C12; (2)Carbonyl Compounds; (3)Ketones. It has the systematic name of 2-nitrocyclododecanone. Its IUPAC name is 2-nitrocyclododecan-1-one. And the chemical formula of this chemical is C12H21NO3.

Physical properties of Cyclododecanone,2-nitro-: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 62.89 Å2; (7)Index of Refraction: 1.477; (8)Molar Refractivity: 61.69 cm3; (9)Molar Volume: 218 cm3; (10)Polarizability: 24.45×10-24cm3; (11)Surface Tension: 38.5 dyne/cm; (12)Density: 1.04 g/cm3; (13)Flash Point: 164.1 °C; (14)Enthalpy of Vaporization: 61.26 kJ/mol; (15)Boiling Point: 366.2 °C at 760 mmHg; (16)Vapour Pressure: 1.48E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C1C(=O)CCCCCCCCCC1
(2)InChI: InChI=1/C12H21NO3/c14-12-10-8-6-4-2-1-3-5-7-9-11(12)13(15)16/h11H,1-10H2
(3)InChIKey: SIKBTEDZSLYKRA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C12H21NO3/c14-12-10-8-6-4-2-1-3-5-7-9-11(12)13(15)16/h11H,1-10H2
(5)Std. InChIKey: SIKBTEDZSLYKRA-UHFFFAOYSA-N