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Home> Encyclopedia > Hot Product Listed 2   > 2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one,5-hydroxy-2-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-2-methyl-...
18909-68-7 structure

2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one,5-hydroxy-2-[(2E)-4-hydroxy-4-methyl-2-penten-1-yl]-2-methyl-, (+)-

Iupac Name:rubidium(1+);tetrafluoroborate
CAS No.:18909-68-7
EINECS(EC#): 309-777-3
Molecular Weight:172.271
Molecular Formula:C34H41N3O7 (isomer)
Names and Identifiers
Synonyms

(+)-Protobruceol II 2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one,5-hydroxy-2-(4-hydroxy-4-methyl-2-pentenyl)-2-methyl-, (E)-(+)- 2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one,5-hydroxy-2-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-2-methyl-, (+)- (9CI) Protobruceol II

Inchi
InChI=1S/BF4.Rb/c2-1(3,4)5;/q-1;+1
InChkey
MERZTPVDEIGCOQ-UHFFFAOYSA-N
Canonical Smiles
[B-](F)(F)(F)F.[Rb+]
Isomers Smiles
C(CC(C(=O)O)N)CN=C(N)N.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)
O)O)O)O
Properties
Density
1.514
Melting Point
decomposes at 612℃ [KIR78]
Flash Point
209°C
Safety and Handling
Risk Statements
34
Safety Statements
26-36/37/39
Transport
1759
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:172.271g/mol
  • Molecular Formula:C34H41N3O7
  • Compound Is Canonicalized:True
  • Exact Mass:171.915
  • Monoisotopic Mass:171.915
  • Complexity:23
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcQIAAcAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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