02529

2-Ethylhexanoic acid

analytical standard

• Sinónimos: 2-Ethylcaproic acid
• Fórmula lineal: CH₃(CH₂)₃CH(C₂H₅)CO₂H
• Número de CAS: 149-57-5
• Peso molecular: 144.21
• Beilstein: 1750468
• Número CE: 205-743-6
• Número MDL: MFCD00002675
• Código UNSPSC: 41116107
• ID de la sustancia en PubChem: 329747450
• NACRES: NA.24

Propiedades

• grado: analytical standard
• Nivel de calidad: 100
• densidad de vapor: 4.98 (vs air)
• presión de vapor: <0.01 mmHg ( 20 °C); 10 mmHg ( 115 °C)
• Ensayo: ≥99.5% (GC)
• temp. de autoignición: 699 °F
• caducidad: limited shelf life, expiry date on the label
• lim. expl.: 1.04 %, 135 °F; 8.64 %, 188 °F
• técnicas: HPLC: suitable; gas chromatography (GC): suitable
• índice de refracción: n20/D 1.425 (lit.); n20/D 1.425
• bp: 228 °C (lit.)
• densidad: 0.903 g/mL at 25 °C (lit.)
• aplicaciones: cleaning products; cosmetics; environmental; flavors and fragrances; food and beverages; personal care
• Formato: neat
• cadena SMILES: CCCCC(CC)C(O)=O
• InChI: 1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• Clave InChI: OBETXYAYXDNJHR-UHFFFAOYSA-N

Descripción

Descripción general

2-Ethylhexanoic acid is one of the di(2-ethylhexyl)phthalate (DEHP) metabolites.

Aplicación

2-Ethylhexanoic acid has been used as a reference standard for the determination of 2-ethylhexanoic acid in human urine by gas chromatography−mass spectrometry (GC-MS) in selected ion monitoring (SIM) mode. It may be used as a reference standard for the analysis of 2-ethylhexanoic acid in grape musts and skins as aroma compounds released by fast acid hydrolysis of flavor precursors by GC-MS technique and in Thai soy sauce by dynamic headspace (DHS) sampling, direct solvent extraction (DSE) and vacuum simultaneous steam distillation−solvent extraction (V−SDE) combined with GC-MS.

Otras notas

Ion Mobility: ^TWCCS_N2 value of 136.0 Å2 [M-H]^-

The collision cross section (CCS) measurement was provided by Waters Corporation, using the SYNAPT XS mass spectrometer.
For a description and overview of how ion mobility enables the measurement of the CCS of an ion visit ims.waters.com.
Further information on the SYNAPT XS mass spectrometer can be found on the IMS microsite and product webpage.

^TWCCS measurements are expected to be within 2% of this reference value.

P/N 02529 is part of the Waters Extractables & Leachables UNIFI scientific library which can be downloaded from Waters Marketplace.

Información de seguridad

• Pictogramas: GHS08
• Palabra de señalización: Danger
• Frases de peligro: H360D
• Consejos de prudencia: P201 - P202 - P280 - P308 + P313 - P405 - P501
• Clasificaciones de peligro: Repr. 1B
• Código de clase de almacenamiento: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• Clase de riesgo para el agua (WGK): WGK 1
• Punto de inflamabilidad (°F): 237.2 °F - closed cup
• Punto de inflamabilidad (°C): 114 °C - closed cup
• Equipo de protección personal: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter