02529

2-Ethylhexanoic acid

analytical standard

• Synonym(s): 2-Ethylcaproic acid
• Linear Formula: CH₃(CH₂)₃CH(C₂H₅)CO₂H
• CAS Number: 149-57-5
• Molecular Weight: 144.21
• Beilstein/REAXYS Number: 1750468
• EC Number: 205-743-6
• MDL number: MFCD00002675
• UNSPSC Code: 41116107
• PubChem Substance ID: 329747450
• NACRES: NA.24

Properties

• grade: analytical standard
• Quality Level: 100
• vapor density: 4.98 (vs air)
• vapor pressure: <0.01 mmHg ( 20 °C); 10 mmHg ( 115 °C)
• assay: ≥99.5% (GC)
• autoignition temp.: 699 °F
• shelf life: limited shelf life, expiry date on the label
• expl. lim.: 1.04 %, 135 °F; 8.64 %, 188 °F
• technique(s): HPLC: suitable; gas chromatography (GC): suitable
• refractive index: n20/D 1.425 (lit.); n20/D 1.425
• bp: 228 °C (lit.)
• density: 0.903 g/mL at 25 °C (lit.)
• application(s): cleaning products; cosmetics; environmental; flavors and fragrances; food and beverages; personal care
• format: neat
• SMILES string: 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)
• InChI key: OBETXYAYXDNJHR-UHFFFAOYSA-N

Description

General description

2-Ethylhexanoic acid is one of the di(2-ethylhexyl)phthalate (DEHP) metabolites.[1]

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.[2] 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[3] 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.[4]

Other Notes

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.

Safety Information

• pictograms: GHS08
• signalword: Danger
• hcodes: H360D
• pcodes: P201 - P202 - P280 - P308 + P313 - P405 - P501
• Hazard Classifications: Repr. 1B
• Storage Class: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• wgk_germany: WGK 1
• flash_point_f: 237.2 °F - closed cup
• flash_point_c: 114 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter