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Bicyclo[3.3.1]nonane-2,6-dione

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Name

Bicyclo[3.3.1]nonane-2,6-dione

EINECS N/A
CAS No. 16473-11-3 Density 1.138 g/cm3
PSA 34.14000 LogP 1.33470
Solubility N/A Melting Point 151 °C
Formula C9H12O2 Boiling Point 283.718 °C at 760 mmHg
Molecular Weight 152.193 Flash Point 105.574 °C
Transport Information N/A Appearance White to off-white crystalline powder
Safety 26-39 Risk Codes 41
Molecular Structure Molecular Structure of 16473-11-3 (Bicyclo[3.3.1]nonane-2,6-dione) Hazard Symbols IrritantXi
Synonyms

Bicyclo(3.3.1)nonane-2,6-dione;Meerwein's ketone;NSC 92375;Bicyclo[3.3.1]nonan-2,6-dion;

Article Data 15

Bicyclo[3.3.1]nonane-2,6-dione 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

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