Shionone supplier | CasNO.10376-48-4

Name
SHIONONE
EINECS
CAS No. 10376-48-4
Density 0.941 g/cm³
Solubility
Melting Point 161-162°
Formula C₃₀H₅₀O
Boiling Point 485.6 °C at 760 mmHg
Molecular Weight 426.726
Flash Point 200.5 °C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2(1H)-Chrysenone,hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-pentenyl)-,(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)- (9CI);D-Homo-5a-androstan-17-one, 3a,5,8,17ab-tetramethyl-3-(4-methyl-3-pentenyl)- (8CI);D:A-Friedo-18,19-secolup-19-en-3-one;Shionone (6CI,7CI);2(1H)-Chrysenone, hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-pentenyl)-,[1R-(1a,4ab,4ba,6ab,8b,10aa,10bb,12aa)]-;Shionon;(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one;2(1H)-chrysenone, hexadecahydro-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methyl-3-penten-1-yl)-, (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-;
PSA 17.07000
LogP 8.76720

Shionone Specification

The Shionone, with the CAS registry number 10376-48-4, has the systematic name of (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₃₀H₅₀O.

The characteristics of Shionone are as followings: (1)ACD/LogP: 11.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11; (4)ACD/LogD (pH 7.4): 11; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 132.81 cm³; (15)Molar Volume: 453.2 cm³; (16)Polarizability: 52.65×10^-24cm³; (17)Surface Tension: 32 dyne/cm; (18)Density: 0.941 g/cm³; (19)Flash Point: 200.5 °C; (20)Enthalpy of Vaporization: 75.11 kJ/mol; (21)Boiling Point: 485.6 °C at 760 mmHg; (22)Vapour Pressure: 1.4E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C/C(C)=C\CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C)C(=O)CC[C@H]4[C@]3(C)CC[C@@]2(C)C1
(2)InChI: InChI=1/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
(3)InChIKey: HXPXUNQUXCHJLL-LZQQOHPBBR

Product Name

SHIONONE

Shionone Specification

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