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50409-12-6

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Basic Information
CAS No.: 50409-12-6
Name: Cis,cis-1,3,5-cyclohexanetriol dihydrate
Article Data: 7
Molecular Structure:
Molecular Structure of 50409-12-6 (Cis,cis-1,3,5-cyclohexanetriol dihydrate)
Formula: C6H16O5
Molecular Weight: 132.159
Synonyms: Cyclohexane-1,3,5-triol dihydrate;Cis,cis-1,3,5-Trihydroxycyclohexane;Cis-Phloroglucitol;
Density: 1.356g/cm3
Melting Point: 108-111 °C(lit.)
Boiling Point: 492.4 °C at 760 mmHg
Flash Point: 251.6 °C
PSA: 60.69000
LogP: -0.74700
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Specification

The Cis,cis-1,3,5-cyclohexanetriol dihydrate with CAS registry number of 50409-12-6 is also known as Cis,cis-1,3,5-Trihydroxycyclohexane. The systematic name is Cyclohexane-1,3,5-triol dihydrate. In addition, the formula is C6H16O5 and the molecular weight is 168.19.

Physical properties about Cis,cis-1,3,5-cyclohexanetriol dihydrate are: (1) # of Rule of 5 Violations: 1; (2)#H bond acceptors: 5; (3)#H bond donors: 7; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 79.15Å2; (6)Flash Point: 251.6 °C; (7)Enthalpy of Vaporization: 87.48 kJ/mol; (8)Boiling Point: 492.4 °C at 760 mmHg; (9)Vapour Pressure: 9.19E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O[C@@H]1C[C@H](O)C[C@H](O)C1.O.O
2. InChI: InChI=1/C6H12O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h4-9H,1-3H2;2*1H2/t4-,5+,6-;;
3. InChIKey: MAPLMYMZLRIJSP-XHTDGWPABE
4. Std. InChI: InChI=1S/C6H12O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h4-9H,1-3H2;2*1H2/t4-,5+,6-;;
5. Std. InChIKey: MAPLMYMZLRIJSP-XHTDGWPASA-N