02529

Acide 2-éthylhexanoique

analytical standard

• Synonyme(s) : 2-Ethylcaproic acid
• Formule linéaire : CH₃(CH₂)₃CH(C₂H₅)CO₂H
• Numéro CAS: 149-57-5
• Poids moléculaire : 144.21
• Numéro Beilstein : 1750468
• Numéro CE : 205-743-6
• Numéro MDL: MFCD00002675
• Code UNSPSC : 41116107
• ID de substance PubChem : 329747450
• Nomenclature NACRES : NA.24

Propriétés

• Qualité: analytical standard
• Niveau de qualité: 100
• Densité de vapeur: 4.98 (vs air)
• Pression de vapeur: <0.01 mmHg ( 20 °C); 10 mmHg ( 115 °C)
• Pureté: ≥99.5% (GC)
• Température d'inflammation spontanée: 699 °F
• Durée de conservation: limited shelf life, expiry date on the label
• Limite d'explosivité: 1.04 %, 135 °F; 8.64 %, 188 °F
• Technique(s): HPLC: suitable; gas chromatography (GC): suitable
• Indice de réfraction: n20/D 1.425 (lit.); n20/D 1.425
• Point d'ébullition: 228 °C (lit.)
• Densité: 0.903 g/mL at 25 °C (lit.)
• Application(s): cleaning products; cosmetics; environmental; flavors and fragrances; food and beverages; personal care
• Format: neat
• Chaîne 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)
• Clé InChI: OBETXYAYXDNJHR-UHFFFAOYSA-N

Description

Description générale

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

Application

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.

Autres remarques

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.

Informations sur la sécurité

• Pictogrammes: GHS08
• Mention d'avertissement: Danger
• Mentions de danger: H360D
• Conseils de prudence: P201 - P202 - P280 - P308 + P313 - P405 - P501
• Classification des risques: Repr. 1B
• Code de la classe de stockage: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• Classe de danger pour l'eau (WGK): WGK 1
• Point d'éclair (°F): 237.2 °F - closed cup
• Point d'éclair (°C): 114 °C - closed cup
• Équipement de protection individuelle: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter