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L-Asparagine, N,N2-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester structure
L-Asparagine, N,N2-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester structure

L-Asparagine, N,N2-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester

Iupac Name:2-ethylhexanoate;yttrium(3+)
CAS No.:103470-68-4
Molecular Weight:518.52
1. Names and Identifiers
1.1 Name
L-Asparagine, N,N2-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester
1.2 CAS No.
103470-68-4
1.3 CID
15607674
1.4 Molecular Formula
C14H26O (isomer)
1.5 Inchi
InChI=1S/3C8H16O2.Y/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
1.6 InChkey
AGOMHFKGCMKLDA-UHFFFAOYSA-K
1.7 Canonical Smiles
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Y+3]
1.8 Isomers Smiles
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Y+3]
2. Properties
3.1 Precise Quality
518.22700
3.1 PSA
120.39000
3.1 logP
2.85810
3.1 pKa
16.53±0.46(Predicted)
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36/37/39
4.1 Packing Group
II
4.1 Hazard Class
3
4.1 RIDADR
UN1208
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:518.52g/mol
  • Molecular Formula:C14H26O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:518.227452
  • Monoisotopic Mass:518.227452
  • Complexity:93.9
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:120
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
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