Product Name

  • Name

    Atractylodin

  • EINECS
  • CAS No. 55290-63-6
  • Article Data4
  • CAS DataBase
  • Density 1.056 g/cm3
  • Solubility
  • Melting Point 52 °C
  • Formula C13H10O
  • Boiling Point 305.5 °C at 760 mmHg
  • Molecular Weight 182.222
  • Flash Point 142.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 55290-63-6 (Atractylodin)
  • Hazard Symbols
  • Synonyms Atractylodin(6CI,7CI);Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-;Furan,2-(1E,7E)-1,7-nonadiene-3,5-diynyl- (9CI);Atractydin;
  • PSA 13.14000
  • LogP 2.87570

Atractylodin Specification

The CAS register number of Atractylodin is 55290-63-6. It also can be called as (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan and the IUPAC name about this chemical is 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan. The molecular formula about this chemical is C13H10O and the molecular weight is 182.22. It belongs to the Miscellaneous Natural Products. This chemical can be isolated from Atractylodes plants.

Physical properties about Atractylodin are: (1)ACD/LogP: 6.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.38; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 41388.84; (6)ACD/BCF (pH 7.4): 41388.84; (7)ACD/KOC (pH 5.5): 70201.8; (8)ACD/KOC (pH 7.4): 70201.8; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 13.14Å2; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 58.3 cm3; (14)Molar Volume: 172.4 cm3; (15)Polarizability: 23.11x10-24cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Enthalpy of Vaporization: 52.41 kJ/mol; (18)Boiling Point: 305.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00148 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C(#C\C=C\c1occc1)C#C/C=C/C
(2)InChI: InChI=1/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
(3)InChIKey: GRBKWAXRYIITKG-QFMFQGICBF
(4)Std. InChI: InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
(5)Std. InChIKey: GRBKWAXRYIITKG-QFMFQGICSA-N

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