Name: Shikalkin
SKU: 54952-43-1

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Basic Information

Molecular Structure:
CAS No.:	54952-43-1
Name:	Shikalkin
Article Data:	18

Formula:	C₁₆H₁₆O₅
Molecular Weight:	288.3
Synonyms:	1,4-Naphthalenedione,5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)- (9CI);1,4-Naphthoquinone,5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)- (7CI);(?à)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone;(?à)-Alkannin;(?à)-Shikalkin;(?à)-Shikonin;NSC 291845;Shikalkin;
Density:	1.373 g/cm³
Melting Point:	144-145 °C
Boiling Point:	567.4 °C at 760 mmHg
Flash Point:	311 °C
Hazard Symbols:	Xn,N
Risk Codes:	22-50/53
Safety:	61
PSA:	94.83000
LogP:	2.12040

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Specification

The Shikalkin is an organic compound with the formula C₁₆H₁₆O₅. The IUPAC name of this chemical is 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione. With the CAS registry number 54952-43-1, it is also named as 1,4-naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-.

Physical properties about this chemical are: (1)ACD/LogP: 4.35; (2)ACD/LogD (pH 5.5): 4.34; (3)ACD/LogD (pH 7.4): 3.85; (4)ACD/BCF (pH 5.5): 1162.77; (5)ACD/BCF (pH 7.4): 378.24; (6)ACD/KOC (pH 5.5): 5404.5; (7)ACD/KOC (pH 7.4): 1758.03; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 61.83 Å²; (12)Index of Refraction: 1.642; (13)Molar Refractivity: 75.86 cm³; (14)Molar Volume: 209.9 cm³; (15)Polarizability: 30.07×10^-24cm³; (16)Surface Tension: 65.1 dyne/cm; (17)Density: 1.373 g/cm³; (18)Flash Point: 311 °C; (19)Enthalpy of Vaporization: 89.61 kJ/mol; (20)Boiling Point: 567.4 °C at 760 mmHg; (21)Vapour Pressure: 1.04E-13 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid 4-acetoxy-2-(1-acetoxy-4-methyl-pent-3-enyl)-5,8-dimethoxy-naphthalen-1-yl ester. This reaction will need CAN, NaOH and solvent acetonitrile. The reaction time is 1 hour with reaction temperature of 25°C. The yield is about 95%.

Uses of Shikalkin: it can be used to produce 3,3-Dimethylacrylshikonin at ambient temperature. It will need reagent 3-methyl-but-2-enoyl chloride and solvent benzene with reaction time of 7 hours. The yield is about 40%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c1c(O)ccc(O)c1C(=O)/C(=C/2)[C@@H](O)C\C=C(/C)C
(2)InChI: InChI=1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
(3)InChIKey: NEZONWMXZKDMKF-JTQLQIEIBC
(4)Std. InChI: InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
(5)Std. InChIKey: NEZONWMXZKDMKF-JTQLQIEISA-N