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33163-94-9

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Basic Information
CAS No.: 33163-94-9
Name: 1,4:5,8-Dimethanonaphthalen-2(1H)-one, 3,4,4a,5,8,8a-hexahydro-, (1alp ha,4alpha,4abeta,5beta,8beta,8abeta)-
Molecular Structure:
Molecular Structure of 33163-94-9 (1,4:5,8-Dimethanonaphthalen-2(1H)-one, 3,4,4a,5,8,8a-hexahydro-, (1alp ha,4alpha,4abeta,5beta,8beta,8abeta)-)
Formula: C12H14O
Molecular Weight: 174.243
Synonyms: 3,4,4a,5,8,8a-Hexahydro-1,4:5,8-dimethanonaphthalen-2(1H)-one;1,4:5,8-Dimethanonaphthalen-2(1H)-one,3,4,4a,5,8,8a-hexahydro-, (1R,4R,4aS,5R,8S,8aR)-rel- (9CI);
Density: 1.195 g/cm3
Boiling Point: 284.3 °C at 760 mmHg
Flash Point: 119.4 °C
PSA: 17.07000
LogP: 2.03360
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  • 1,4:5,8-Dimethanonaphthalen-2(1H)-one, 3,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5β,8β,8aβ)-

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    33163-94-9

    1,4:5,8-Dimethanonaphthalen-2(1H)-one, 3,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5β,8β,8aβ)-

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Specification

The 1,4:5,8-Dimethanonaphthalen-2(1H)-one, 3,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5β,8β,8aβ)-, with the CAS registry number 33163-94-9, is also known as 1,4:5,8-Dimethanonaphthalen-2(1H)-one,3,4,4a,5,8,8a-hexahydro-, (1R,4R,4aS,5R,8S,8aR)-rel- (9CI). This chemical's molecular formula is C12H14O and molecular weight is 174.24. What's more, its systematic name is 3,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalen-2(1H)-one.

Physical properties of 1,4:5,8-Dimethanonaphthalen-2(1H)-one, 3,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5β,8β,8aβ)- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.95; (6)ACD/BCF (pH 7.4): 10.95; (7)ACD/KOC (pH 5.5): 193.09; (8)ACD/KOC (pH 7.4): 193.09; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 49.23 cm3; (15)Molar Volume: 145.7 cm3; (16)Polarizability: 19.51×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.195 g/cm3; (19)Flash Point: 119.4 °C; (20)Enthalpy of Vaporization: 52.32 kJ/mol; (21)Boiling Point: 284.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00301 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C2CC(=O)C1C3C2C4CC3C=C4
(2)InChI: InChI=1S/C12H14O/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-9,11-12H,3-5H2
(3)InChIKey: AWDQKLULSIAWOR-UHFFFAOYSA-N