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DL-Malic acid Estructura molecular
DL-Malic acid Estructura molecular

DL-Malic acid

IUPAC Nombre:2-hydroxybutanedioic acid
CAS Registry Number: 6915-15-7
Peso molecular:134.09
1. Nombres y Identificadores
1.1 Nombre del producto
DL-Malic acid
1.2 Sinónimos

(±)-2-Hydroxysuccinic acid, DL-Hydroxybutanedioic acid, DL-Malic acid, ácido DL-málico

1.3 CAS Registry Number
6915-15-7
1.4 CID
525
1.5 Número EINECS
210-514-9
1.6 Fórmula molecular
HO2CCH2CH(OH)CO2H (isomer)
1.7 Inchi
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
1.8 InchiKey
BJEPYKJPYRNKOW-UHFFFAOYSA-N
1.9 Canónico SMILES
C(C(C(=O)O)O)C(=O)O
1.10 Isómero SMILES
C(C(C(=O)O)O)C(=O)O
2. Propiedades
2.1 Densidad
1.641
2.2 Punto de Derretimiento
130-132℃
2.3 Punto de Hierro
306.4°C at 760 mmHg
2.4 Índice refractivo
1.3920 (estimate)
2.5 Punto de Flash
203℃
2.6 PSA
94.83000
2.7 logP
-1.09340
2.8 Solubilidad
methanol: 0.1?g/mL, clear, colorless
2.9 Vapour
4.6 (vs air)
2.10 PH
pH of a 0.001% aqueous solution is 3.80, that of 0.1% solution is 2.80, and that of a 1.0% solution is 2.34
2.11 pKa
3.4(at 25℃)
3. Seguridad y Manejo
3.1 Código de peligro
Xi;
3.2 Código de riesgo
R22;R34;R42/43
3.3 Descripción del peligro
H319
3.4 Wgk Alemania
1
3.5 RTECS
ON7175000
4. 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)

H319 Causes serious 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. Datos químicos computacionales
  • Peso molecular: 134.08744g/mol
  • Fórmula molecular: C4H6O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 134.02152329
  • Monoisotopic Mass: 134.02152329
  • Complexity: 129
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 94.8
  • Heavy Atom Count: 9
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. preguntas y respuestas
8. Proveedores recomendados
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9. información real del producto