2-Ethylhexanoic acid
SIAL/02529 - analytical standard
Synonym: 2-Ethylcaproic acid
CAS Number: 149-57-5
Empirical Formula (Hill Notation): C8H16O2
Molecular Weight: 144.21
EC Number: 205-743-6
MDL Number: MFCD00002675
Linear Formula: CH3(CH2)3CH(C2H5)CO2H
Product Type: Chemical
| application(s) | cleaning products cosmetics environmental flavors and fragrances food and beverages personal care |
| assay | ≥99.5% (GC) |
| autoignition temp. | 699 °F |
| bp | 228 °C (lit.) |
| density | 0.903 g/mL at 25 °C (lit.) |
| expl. lim. | 1.04 %, 135 °F |
| 8.64 %, 188 °F | |
| format | neat |
| grade | analytical standard |
| InChI | 1S/C8H16O2/c1-3-5-6-7(4-2 |
| InChI key | OBETXYAYXDNJHR-UHFFFAOYSA |
| Quality Level | 100  |
| refractive index | n |
| n |
|
| shelf life | limited shelf life, expiry date on the label |
| SMILES string | CCCCC(CC)C(O)=O |
| technique(s) | gas chromatography (GC): suitable |
| HPLC: suitable | |
| vapor density | 4.98 (vs air) |
| vapor pressure | <0.01 mmHg ( 20 °C) |
| 10 mmHg ( 115 °C) |
| 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. |
| General description: | 2-Ethylhexanoic acid is one of the di(2-ethylhexyl)phthalate (DEHP) metabolites. |
| Other Notes: | Ion Mobility: TWCCSN2 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. |
| Symbol |  GHS08 |
| Signal word | Warning |
| Hazard statements | H361d |
| Precautionary statements | P280 |
| Hazard Codes | Xn |
| Risk Statements | 63 |
| Safety Statements | 36/37 |
| RIDADR | NONH for all modes of transport |
| WGK Germany | WGK 1 |
| Flash Point(F) | 237.2 °F - closed cup |
| Flash Point(C) | 114 °C - closed cup |
| Purity | ≥99.5% (GC) |
| bp | 228 °C (lit.) |
| Density | 0.903 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| UNSPSC | 41116107 |