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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Food Additives  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical
Benzene, ethenyl-,isobutylenated structure
Benzene, ethenyl-,isobutylenated structure

Benzene, ethenyl-,isobutylenated

Iupac Name:sodium;2-aminoacetate
CAS No.:6000-44-8
Molecular Weight:97.049
1. Names and Identifiers
1.1 Name
Benzene, ethenyl-,isobutylenated
1.2 Synonyms

Benzene, ethenyl-, isobutylenated

1.3 CAS No.
6000-44-8
1.4 CID
4684308
1.5 Molecular Formula
C13H18N2O6 (isomer)
1.6 Inchi
InChI=1S/C2H5NO2.Na/c3-1-2(4)5;/h1,3H2,(H,4,5);/q;+1/p-1
1.7 InChkey
WUWHFEHKUQVYLF-UHFFFAOYSA-M
1.8 Canonical Smiles
C(C(=O)[O-])N.[Na+]
1.9 Isomers Smiles
C(C(=O)[O-])N.[Na+]
2. 3D Conformer
3. Properties
3.1 Density
1.187
3.2 Melting Point
290 deg C decomposes
3.3 Boiling Point
430.8°C at 760 mmHg
3.4 Refractive Index
1.491
4. Safety and Handling
4.1 Transport
25kgs
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) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:97.049g/mol
  • Molecular Formula:C13H18N2O6
  • Compound Is Canonicalized:True
  • Exact Mass:97.014
  • Monoisotopic Mass:97.014
  • Complexity:46.8
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.2A^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: AAADcYBCMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQACABAAAAI AACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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