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Basic Information
CAS No.: 694-72-4
Name: BICYCLO(3.3.0)OCTANE
Molecular Structure:
Molecular Structure of 694-72-4 (BICYCLO(3.3.0)OCTANE)
Formula: C8H14
Molecular Weight: 110.199
Synonyms: Bicyclo(3.3.0)octane;
Density: 0.896 g/cm3
Melting Point: -30 °C
Boiling Point: 140.5 °C at 760 mmHg
Flash Point: 19.4 °C
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Specification

The Pentalene, octahydro-, with the CAS registry number of 694-72-4, is also known as Bicyclo(3.3.0)octane. This chemical's molecular formula is C8H14 and molecular weight is 110.2. What's more, its IUPAC name is 1,2,3,3a,4,5,6,6a-Octahydropentalene.

Physical properties about the Pentalene, octahydro- are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 458.05; (6)ACD/BCF (pH 7.4): 458.05; (7)ACD/KOC (pH 7.4): 2794.4; (8)#H bond acceptors: 0; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 0 Å2; (12)Index of Refraction: 1.48; (13)Molar Refractivity: 34.94 cm3; (14)Molar Volume: 122.9 cm3; (15)Surface Tension: 30.5 dyne/cm; (16)Density: 0.896 g/cm3; (17)Flash Point: 19.4 °C; (18)Enthalpy of Vaporization: 36.21 kJ/mol; (19)Boiling Point: 140.5 °C at 760 mmHg; (20)Vapour Pressure: 7.63 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C1CCC2CCCC12
(2) InChI: InChI=1/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2
(3) InChIKey: AEBWATHAIVJLTA-UHFFFAOYAI