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Merck

02529

Supelco

2-Ethylhexansäure

analytical standard

Synonym(e):

2-Ethyl-capronsäure

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About This Item

Lineare Formel:
CH3(CH2)3CH(C2H5)CO2H
CAS-Nummer:
Molekulargewicht:
144.21
Beilstein:
1750468
EG-Nummer:
MDL-Nummer:
UNSPSC-Code:
41116107
PubChem Substanz-ID:
NACRES:
NA.24

Qualität

analytical standard

Qualitätsniveau

Dampfdichte

4.98 (vs air)

Dampfdruck

<0.01 mmHg ( 20 °C)
10 mmHg ( 115 °C)

Assay

≥99.5% (GC)

Selbstzündungstemp.

699 °F

Haltbarkeit

limited shelf life, expiry date on the label

Expl.-Gr.

1.04 %, 135 °F
8.64 %, 188 °F

Methode(n)

HPLC: suitable
gas chromatography (GC): suitable

Brechungsindex

n20/D 1.425 (lit.)
n20/D 1.425

bp

228 °C (lit.)

Dichte

0.903 g/mL at 25 °C (lit.)

Anwendung(en)

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)

InChIKey

OBETXYAYXDNJHR-UHFFFAOYSA-N

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Allgemeine Beschreibung

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

Anwendung

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.

Sonstige Hinweise

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.

Piktogramme

Health hazard

Signalwort

Danger

H-Sätze

Gefahreneinstufungen

Repr. 1B

Lagerklassenschlüssel

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 1

Flammpunkt (°F)

237.2 °F - closed cup

Flammpunkt (°C)

114 °C - closed cup

Persönliche Schutzausrüstung

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter


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Simultaneous analysis of the di (2-ethylhexyl) phthalate metabolites 2-ethylhexanoic acid, 2-ethyl-3-hydroxyhexanoic acid and 2-ethyl-3-oxohexanoic acid in urine by gas chromatography-mass spectrometry.
Wahl, et al.
Journal of Chromatography. B, Biomedical Applications, 758(2), 213-219 (2001)
Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes.
Ibarz, et al.
Journal of Chromatography A, 1116(1-2), 217-229 (2006)
Asymmetric synthesis and teratogenic activity of (R)-and (S)-2-ethylhexanoic acid, a metabolite of the plasticizer di-(2-ethylhexyl) phthalate.
Hauck R-S, et al.
Life Sciences, 46(7), 513-518 (1990)
Comparison of determination method for volatile compounds in Thai soy sauce.
Wanakhachornkrai P and Lertsiri S
Food Chemistry, 83(4), 619-629 (2003)
David P Labeda et al.
Current microbiology, 49(2), 133-135 (2004-08-07)
The results of a screen for microbial esterases that have enantioselective activity for the hydrolysis of butyl 2-ethylhexanoate are described. The preliminary screen determined that a nocardioform bacterial strain, NRRL 21057, exhibited significant activity in preferentially hydrolyzing the S enantiomer

Protokolle

In this study, SPME was used for the analysis of free fatty acids in Parmesan cheese using a 65 μm Carbowax/divinylbenzene (DVB) SPME fiber. Headspace extraction of the cheese sample was conducted at 65 °C for 15 minutes and analyzed by GC with FID detection. SPME is ideal for analyzing the volatiles associated with solid food samples. The phase chemistry of the Nukol GC column provides excellent peak shape of acidic compounds.

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