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Merck

02529

2-Ethylhexanoic acid

analytical standard

Sinónimos:

2-Ethylcaproic acid

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Fórmula lineal:
CH3(CH2)3CH(C2H5)CO2H
Número CAS:
Peso molecular:
144.21
UNSPSC Code:
41116107
NACRES:
NA.24
PubChem Substance ID:
EC Number:
205-743-6
Beilstein/REAXYS Number:
1750468
MDL number:
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grade

analytical standard

Quality Level

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

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

General description

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.

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.


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pictograms

Health hazard

signalword

Danger

hcodes

Hazard Classifications

Repr. 1B

Clase de almacenamiento

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

wgk

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



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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)
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)
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)