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Home> Encyclopedia >   /  Food Additives  /  Pharmaceutical Intermediates  /  Nutrition Enhancers  /  Others  /  Vitamins, Amino Acids and Coenzymes
L-Valine, N-(methoxyoxoacetyl)-, methyl ester structure
L-Valine, N-(methoxyoxoacetyl)-, methyl ester structure

L-Valine, N-(methoxyoxoacetyl)-, methyl ester

Iupac Name:calcium;2-hydroxypropanoate
CAS No.:814-80-2
Molecular Weight:218.218
1. Names and Identifiers
1.1 Name
L-Valine, N-(methoxyoxoacetyl)-, methyl ester
1.2 CAS No.
814-80-2
1.3 CID
13144
1.4 Molecular Formula
H3O4P?1/2NA (isomer)
1.5 Inchi
InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
1.6 InChkey
MKJXYGKVIBWPFZ-UHFFFAOYSA-L
1.7 Canonical Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
1.8 Isomers Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
2. 3D Conformer
3. Properties
3.1 Melting Point
> 120
3.2 Refractive Index
INDEX OF REFRACTION: 1.470 (ALPHA), 1.510 (GAMMA); ELONGATION: +, EXTINCTION PARALLEL
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36/37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H320 Causes eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:218.218g/mol
  • Molecular Formula:H3O4P?1/2NA
  • Exact Mass:218.010329
  • Monoisotopic Mass:218.010329
  • Complexity:53.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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