CAS No.51716-63-3,CIS-BICYCLO[3.3.0]OCTANE-3,7-DIONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	51716-63-3
Name:	CIS-BICYCLO[3.3.0]OCTANE-3,7-DIONE
Article Data:	14

Formula:	C₈H₁₀O₂
Molecular Weight:	138.166
Synonyms:	cis-Bicyclo[3.3.0]octane-3,7-dione;cis-Tetrahydro-2,5(1H,3H)-pentalenedione;
EINECS:	257-357-2
Density:	1.191 g/cm³
Melting Point:	83-86 °C(lit.)
Boiling Point:	268.277 °C at 760 mmHg
Flash Point:	99.36 °C
PSA:	34.14000
LogP:	0.94460

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Specification

The CAS register number of 2,5(1H,3H)-Pentalenedione,tetrahydro-, cis- is 51716-63-3. It also can be called as cis-Tetrahydro-2,5(1H,3H)-pentalenedione and the systematic name about this chemical is cis-tetrahydropentalene-2,5(1H,3H)-dione. The molecular formula about this chemical is C₈H₁₀O₂ and the molecular weight is 138.16. It belongs to the following product categories which include C₇ to C₈; Carbonyl Compounds; Ketones and so on.

Physical properties about 2,5(1H,3H)-Pentalenedione,tetrahydro-, cis- are: (1)ACD/LogP: -0.51; (2)ACD/LogD (pH 5.5): -1; (3)ACD/LogD (pH 7.4): -1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8; (7)ACD/KOC (pH 7.4): 8; (8)#H bond acceptors: 2; (9)Polar Surface Area: 34.14 Å²; (10)Index of Refraction: 1.519; (11)Molar Refractivity: 35.207 cm³; (12)Molar Volume: 115.946 cm³; (13)Polarizability: 13.957x10^-24cm³; (14)Surface Tension: 43.407 dyne/cm; (15)Density: 1.192 g/cm³; (16)Flash Point: 99.36 °C; (17)Enthalpy of Vaporization: 50.635 kJ/mol; (18)Boiling Point: 268.277 °C at 760 mmHg; (19)Vapour Pressure: 0.008 mmHg at 25 °C.

Preparation: this chemical can be prepared by tetra-tert-butyl 3,7-dimethoxy-cis-bicyclo[3.3.0]-octa-2,6-diene-2,4,6,8-tetracarboxylate. This reaction will need reagent of acetic acid, aq. HCl. The reaction time is 1 hour. The yield is about 89%.

Uses of 2,5(1H,3H)-Pentalenedione,tetrahydro-, cis-: it can be used to produce C₁₂H₁₈O₄ with ethane-1,2-diol. This reaction will need reagent of acide paratoluenesulfonique and solvent of benzene. The reaction needs ambient temperature. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C[C@H]2CC(=O)C[C@H]2C1
(2)InChI: InChI=1/C8H10O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-6H,1-4H2/t5-,6+
(3)InChIKey: HAFQHNGZPQYKFF-OLQVQODUBZ
(4)Std. InChI: InChI=1S/C8H10O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-6H,1-4H2/t5-,6+
(5)Std. InChIKey: HAFQHNGZPQYKFF-OLQVQODUSA-N