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1579-21-1

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Basic Information
CAS No.: 1579-21-1
Name: 1-DECALONE
Article Data: 86
Molecular Structure:
Molecular Structure of 1579-21-1 (1-DECALONE)
Formula: C10H16O
Molecular Weight: 152.236
Synonyms: 2(1H)-Naphthalenone,octahydro-, cis- (8CI);3-cis-Bicyclo[4.4.0]decanone;NSC 59022;cis-2-Decalone;cis-Octahydro-2(1H)-naphthalenone;cis-beta-Decalone;
EINECS: 216-422-5
Density: 0.982 g/cm3
Melting Point: -14 °C
Boiling Point: 255 °C at 760 mmHg
Flash Point: 101.7 °C
PSA: 17.07000
LogP: 2.54580
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Specification

This chemical is called 2(1H)-Naphthalenone,octahydro-, (4aR,8aS)-rel-, and its IUPAC name is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one. With the molecular formula of C10H16O, its molecular weight is 152.23. The CAS registry number of this chemical is 1579-21-1.

Other characteristics of the 2(1H)-Naphthalenone,octahydro-, (4aR,8aS)-rel- can be summarised as followings: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.48; (6)ACD/BCF (pH 7.4): 33.48; (7)ACD/KOC (pH 5.5): 429.56; (8)ACD/KOC (pH 7.4): 429.56; (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: 1.483; (14)Molar Refractivity: 44.3 cm3; (15)Molar Volume: 154.9 cm3; (16)Polarizability: 17.56×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.982 g/cm3; (19)Flash Point: 101.7 °C; (20)Enthalpy of Vaporization: 49.25 kJ/mol; (21)Boiling Point: 255 °C at 760 mmHg; (22)Vapour Pressure: 0.0167 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1CC[C@H]2CCCC[C@H]2C1
2.InChI: InChI=1/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2/t8-,9+/m1/s1
3.InChIKey: LGVJRKCQQHOWAU-BDAKNGLRBI