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Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate

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Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate

EINECS 303-656-9
CAS No. 94201-68-0 Density 0.97 g/cm3
Solubility Melting Point
Formula C18H30O2 Boiling Point 342.9 °C at 760 mmHg
Molecular Weight 278.4296 Flash Point 154.6 °C
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Molecular Structure Molecular Structure of 94201-68-0 (Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate) Hazard Symbols
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Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate Specification

The CAS registry number of Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate is 94201-68-0. Its EINECS registry number is 303-656-9. This chemical's molecular formula is C18H30O2 and molecular weight is 278.4296. Its IUPAC name is called 2-methylpropyl 2,8,8-trimethyl-1,3,4,5,6,7-hexahydronaphthalene-2-carboxylate.

Physical properties of Isobutyl 1,2,3,4,5,6,7,8-octahydro-2,8,8-trimethyl-2-naphthoate: (1)ACD/LogP: 6.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.49; (4)ACD/LogD (pH 7.4): 6.49; (5)ACD/BCF (pH 5.5): 49974.9; (6)ACD/BCF (pH 7.4): 49974.9; (7)ACD/KOC (pH 5.5): 80343.13; (8)ACD/KOC (pH 7.4): 80343.13; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.491; (12)Molar Refractivity: 82.6 cm3; (13)Molar Volume: 285 cm3; (14)Surface Tension: 33.9 dyne/cm; (15)Density: 0.97 g/cm3; (16)Flash Point: 154.6 °C; (17)Enthalpy of Vaporization: 58.67 kJ/mol; (18)Boiling Point: 342.9 °C at 760 mmHg; (19)Vapour Pressure: 7.3E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)COC(=O)C1(CCC2=C(C1)C(CCC2)(C)C)C
(2)InChI: InChI=1S/C18H30O2/c1-13(2)12-20-16(19)18(5)10-8-14-7-6-9-17(3,4)15(14)11-18/h13H,6-12H2,1-5H3
(3)InChIKey: QWLXSPZLVCBDHM-UHFFFAOYSA-N

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