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16473-11-3

Basic Information
CAS No.: 16473-11-3
Name: Bicyclo[3.3.1]nonane-2,6-dione
Article Data: 15
Molecular Structure:
Molecular Structure of 16473-11-3 (Bicyclo[3.3.1]nonane-2,6-dione)
Formula: C9H12O2
Molecular Weight: 152.193
Synonyms: Bicyclo(3.3.1)nonane-2,6-dione;Meerwein's ketone;NSC 92375;Bicyclo[3.3.1]nonan-2,6-dion;
Density: 1.138 g/cm3
Melting Point: 151 °C
Boiling Point: 283.718 °C at 760 mmHg
Flash Point: 105.574 °C
Appearance: White to off-white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 41
Safety: 26-39
PSA: 34.14000
LogP: 1.33470
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Specification

The Bicyclo[3.3.1]nonane-2,6-dione, with the CAS registry number 16473-11-3, belongs to the following product categories: C9; Carbonyl Compounds; Ketones. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H12O2.

The characteristics of Bicyclo[3.3.1]nonane-2,6-dione are as followings: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.29; (8)ACD/KOC (pH 7.4): 24.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 39.81 cm3; (15)Molar Volume: 133.6 cm3; (16)Polarizability: 15.78×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.138 g/cm3; (19)Flash Point: 105.6 °C; (20)Enthalpy of Vaporization: 52.27 kJ/mol; (21)Boiling Point: 283.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00311 mmHg at 25°C.

You should be cautious while dealing with this chemical. It may cause serious damage to eyes. Therefore, you had better take the following instructions: Wear eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1CCC2C(=O)CCC1C2
(2)InChI: InChI=1/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2
(3)InChIKey: QWNPVTXLBMSEPN-UHFFFAOYAI