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Key Documents

02529

Supelco

2-Ethylhexanoic acid

analytical standard

Sinonimo/i:

2-Ethylcaproic acid

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About This Item

Formula condensata:
CH3(CH2)3CH(C2H5)CO2H
Numero CAS:
Peso molecolare:
144.21
Beilstein:
1750468
Numero CE:
Numero MDL:
Codice UNSPSC:
41116107
ID PubChem:
NACRES:
NA.24

Grado

analytical standard

Livello qualitativo

Densità del vapore

4.98 (vs air)

Tensione di vapore

<0.01 mmHg ( 20 °C)
10 mmHg ( 115 °C)

Saggio

≥99.5% (GC)

Temp. autoaccensione

699 °F

Durata

limited shelf life, expiry date on the label

Limite di esplosione

1.04 %, 135 °F
8.64 %, 188 °F

tecniche

HPLC: suitable
gas chromatography (GC): suitable

Indice di rifrazione

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

P. eboll.

228 °C (lit.)

Densità

0.903 g/mL at 25 °C (lit.)

applicazioni

cleaning products
cosmetics
environmental
flavors and fragrances
food and beverages
personal care

Formato

neat

Stringa SMILE

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)
OBETXYAYXDNJHR-UHFFFAOYSA-N

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Descrizione generale

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

Applicazioni

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.

Altre note

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.

Pittogrammi

Health hazard

Avvertenze

Danger

Indicazioni di pericolo

Classi di pericolo

Repr. 1B

Codice della classe di stoccaggio

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

Classe di pericolosità dell'acqua (WGK)

WGK 1

Punto d’infiammabilità (°F)

237.2 °F - closed cup

Punto d’infiammabilità (°C)

114 °C - closed cup

Dispositivi di protezione individuale

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


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Certificati d'analisi (COA)

Lot/Batch Number

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Sigma-Aldrich

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Eparina

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

Protocolli

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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