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28255-09-6

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Basic Information
CAS No.: 28255-09-6
Name: (7aS)-4,7a-Dimethyl-5,6,7,7a-tetrahydroindan-1,5-dione
Article Data: 12
Molecular Structure:
Molecular Structure of 28255-09-6 ((7aS)-4,7a-Dimethyl-5,6,7,7a-tetrahydroindan-1,5-dione)
Formula: C11H14O2
Molecular Weight: 178.231
Synonyms: 1,5(6H)-Indandione,7,7a-dihydro-4,7a-dimethyl- (8CI);2,3,7,7a-Tetrahydro-4,7a-dimethyl-1H-indene-1,5(6H)-dione;
Density: 1.11 g/cm3
Boiling Point: 310.277 °C at 760 mmHg
Flash Point: 116.063 °C
PSA: 34.14000
LogP: 1.25480
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Specification

This chemical is called 2,3,7,7a-Tetrahydro-4,7a-dimethyl-1H-indene-1,5(6H)-dione, and its systematic name is 4,7a-dimethyl-2,3,7,7a-tetrahydro-1H-indene-1,5(6H)-dione. With the molecular formula of C11H14O2, its molecular weight is 178.23. The CAS registry number of this chemical is 28255-09-6.

Other characteristics of the 2,3,7,7a-Tetrahydro-4,7a-dimethyl-1H-indene-1,5(6H)-dione can be summarised as followings: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 92; (8)ACD/KOC (pH 7.4): 92; (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: 1.517; (14)Molar Refractivity: 48.583 cm3; (15)Molar Volume: 160.557 cm3; (16)Polarizability: 19.26×10-24cm3; (17)Surface Tension: 37.88 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 116.063 °C; (20)Enthalpy of Vaporization: 55.11 kJ/mol; (21)Boiling Point: 310.277 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C2C1(/C(=C(\C(=O)CC1)C)CC2)C
2.InChI: InChI=1/C11H14O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h3-6H2,1-2H3
3.InChIKey: NERGSGSEJNCZBN-UHFFFAOYAQ