Product Name

  • Name

    3,5-DiMethyl-1-nitroadaMantane

  • EINECS
  • CAS No. 6588-68-7
  • Article Data7
  • CAS DataBase
  • Density 1.134 g/cm3
  • Solubility
  • Melting Point
  • Formula C12H19NO2
  • Boiling Point 278.275 °C at 760 mmHg
  • Molecular Weight 209.288
  • Flash Point 109.707 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 6588-68-7 (3,5-DiMethyl-1-nitroadaMantane)
  • Hazard Symbols
  • Synonyms 3,5-Dimethyl-1-nitroadamantane;
  • PSA 45.82000
  • LogP 3.53530

Synthetic route

1,3-dimethyladamantane
702-79-4

1,3-dimethyladamantane

1-nitro-3,5-dimethyl-adamantane
6588-68-7

1-nitro-3,5-dimethyl-adamantane

Conditions
ConditionsYield
With N-hydroxyphthalimide; air; Nitrogen dioxide In various solvent(s) at 70℃; under 760 Torr; for 14h;70%
With nitric acid In neat (no solvent) at 200℃; for 1.5h;39%
With nitric acid; N-hydroxyphthalimide In various solvent(s) at 60℃; for 15h;
N-hydroxyphthalimide
524-38-9

N-hydroxyphthalimide

1,3-dimethyladamantane
702-79-4

1,3-dimethyladamantane

α,α,α-trifluorotoluene
98-08-8

α,α,α-trifluorotoluene

1-nitro-3,5-dimethyl-adamantane
6588-68-7

1-nitro-3,5-dimethyl-adamantane

Conditions
ConditionsYield
With Nitrogen dioxide60%
...Expand
1,3-dimethyladamantane
702-79-4

1,3-dimethyladamantane

A

1,3-dimethyl-5-adamantanol
707-37-9

1,3-dimethyl-5-adamantanol

B

1-nitro-3,5-dimethyl-adamantane
6588-68-7

1-nitro-3,5-dimethyl-adamantane

Conditions
ConditionsYield
With nitric acid; acetic acid; [H4PVMo11O40] at 82.85℃; under 760 Torr; Title compound not separated from byproducts;A 10%
B 41 % Chromat.
With nitric acid; acetic acid; [VO(H2O)5]H[PMo12O40] at 82.84℃; Title compound not separated from byproducts.;A 38 % Chromat.
B 56 % Chromat.
1-nitro-3,5-dimethyl-adamantane
6588-68-7

1-nitro-3,5-dimethyl-adamantane

3,5-dimethyl-7-nitroadamantan-1-yl nitrate

3,5-dimethyl-7-nitroadamantan-1-yl nitrate

Conditions
ConditionsYield
With nitric acid; acetic anhydride at 10℃; for 3h;43%
1-nitro-3,5-dimethyl-adamantane
6588-68-7

1-nitro-3,5-dimethyl-adamantane

memantine hydrochloride
41100-52-1

memantine hydrochloride

Conditions
ConditionsYield
Stage #1: 1-nitro-3,5-dimethyl-adamantane With iron; acetic acid at 20℃; for 4.5h;
Stage #2: With hydrogenchloride In ethyl acetate for 0.5h;		449.2 g

1,3-Dimethyl-5-nitroadamantane Specification

The 1,3-Dimethyl-5-nitroadamantane, with the CAS registry number 6588-68-7, is also known as 3,5-Dimethyl-1-nitroadamantane. This chemical's molecular formula is C12H19NO2 and molecular weight is 209.28. What's more, its systematic name is 1,3-Dimethyl-5-nitroadamantane. 

Physical properties of 1,3-Dimethyl-5-nitroadamantane are: (1)ACD/LogP: 3.646; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 347.28; (6)ACD/BCF (pH 7.4): 347.28; (7)ACD/KOC (pH 5.5): 2292.06; (8)ACD/KOC (pH 7.4): 2292.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 57.52 cm3; (15)Molar Volume: 184.614 cm3; (16)Polarizability: 22.803×10-24cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.134 g/cm3; (19)Flash Point: 109.707 °C; (20)Enthalpy of Vaporization: 51.689 kJ/mol; (21)Boiling Point: 278.275 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C13CC2(CC(CC(C1)(C2)C)C3)C
(2)Std. InChI: InChI=1S/C12H19NO2/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)13(14)15/h9H,3-8H2,1-2H3
(3)Std. InChIKey: FUZZFPVZJGQAKD-UHFFFAOYSA-N

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