Paniculidine C supplier | CasNO.97399-95-6

Name
Paniculidine C
EINECS
CAS No. 97399-95-6
Article Data4
CAS DataBase
Density 1.31 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₈O₅
Boiling Point 489.9 °C at 760 mmHg
Molecular Weight 203.284
Flash Point 185.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (1αS, 6αR)-1α-(Hydroxymethyl)-5-(4-methylpent-3-en-1-yl)-1α, 2, 2α, 6α-tetrahydrooxireno[f][1]benzofuran-4, 6-dione;
PSA 36.02000
LogP 2.72890

Paniculidine C Specification

The Paniculidine C has CAS registry number 97399-95-6. This chemical's molecular formula is C₁₅H₁₈O₅ and molecular weight is 278.3004. What's more, its systematic name is (1αS, 6αR)-1α-(Hydroxymethyl)-5-(4-methylpent-3-en-1-yl)-1α, 2, 2α, 6α-tetrahydrooxireno[f][1]benzofuran-4, 6-dione.

Physical properties about Paniculidine C are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.04; (6)ACD/BCF (pH 7.4): 2.04; (7)ACD/KOC (pH 5.5): 58.03; (8)ACD/KOC (pH 7.4): 58.03; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 65.13 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 69.72 cm³; (15)Molar Volume: 211.3 cm³; (16)Polarizability: 27.63×10^-24 cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 185.5 °C; (20)Enthalpy of Vaporization: 87.14 kJ/mol; (21)Boiling Point: 489.9 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2\C1=C(\C(=O)OC1C[C@]3(O[C@@H]23)CO)CC\C=C(/C)C
(2) InChI: InChI=1/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10?,13-,15-/m0/s1
(3) InChIKey: KOAZVDFZCVBRBA-PMTAXLFXBZ

Product Name

Paniculidine C

Paniculidine C Specification

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