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2,5,5-trimethyl-2-[2’-((1’’S)-2’’-formyl-6’’(R)-methylcyclohex-2’’-enyl)ethyl]-1,3-dioxane structure
2,5,5-trimethyl-2-[2’-((1’’S)-2’’-formyl-6’’(R)-methylcyclohex-2’’-enyl)ethyl]-1,3-dioxane structure

2,5,5-trimethyl-2-[2’-((1’’S)-2’’-formyl-6’’(R)-methylcyclohex-2’’-enyl)ethyl]-1,3-dioxane

Iupac Name:yttrium(3+);trisulfide
CAS No.:12039-19-9
Molecular Weight:273.992
1. Names and Identifiers
1.1 Name
2,5,5-trimethyl-2-[2’-((1’’S)-2’’-formyl-6’’(R)-methylcyclohex-2’’-enyl)ethyl]-1,3-dioxane
1.2 CAS No.
12039-19-9
1.3 CID
166021
1.4 Molecular Formula
GA3RH (isomer)
1.5 Inchi
InChI=1S/3S.2Y/q3*-2;2*+3
1.6 InChkey
BPMRLDMEAPSVQN-UHFFFAOYSA-N
1.7 Canonical Smiles
[S-2].[S-2].[S-2].[Y+3].[Y+3]
1.8 Isomers Smiles
[S-2].[S-2].[S-2].[Y+3].[Y+3]
2. 3D Conformer
3. Properties
3.1 Melting Point
1925°C
3.2 Vapour
12600mmHg at 25°C
4. Safety and Handling
4.1 HazardClass
4.3
4.2 PackingGroup
II
4.3 Transport
UN3134
5. 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

Danger

Hazard statement(s)

H261 In contact with water releases flammable gas

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

6. Computational chemical data
  • Molecular Weight:273.992g/mol
  • Molecular Formula:GA3RH
  • Compound Is Canonicalized:True
  • Exact Mass:273.728
  • Monoisotopic Mass:273.728
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:3A^2
  • Heavy Atom Count:5
  • 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:5
  • CACTVS Substructure Key Fingerprint: AAADcQAAAABgAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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