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Merck
CN

15972

2,5-Hexanedione

analytical standard

Synonym(s):

Acetonylacetone

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About This Item

Linear Formula:
CH3COCH2CH2COCH3
CAS Number:
110-13-4
Molecular Weight:
114.14
UNSPSC Code:
41116107
NACRES:
NA.24
PubChem Substance ID:
329751015
EC Number:
203-738-3
Beilstein/REAXYS Number:
506525
MDL number:
MFCD00008792

Key Documents

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InChI key

OJVAMHKKJGICOG-UHFFFAOYSA-N

InChI

1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

SMILES string

CC(=O)CCC(C)=O

grade

analytical standard

vapor pressure

0.43 mmHg ( 20 °C)

assay

≥99.5% (GC)

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

Quality Level

100

bp

191 °C (lit.)

mp

−6-−5 °C (lit.)

density

0.973 g/mL at 25 °C (lit.)

application(s)

environmental

format

neat

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General description

2,5-Hexanedione (2,5HD) is a major metabolite of methyl n-butyl ketone. It is neurotoxic in nature and is water soluble.

Application

It was used as reference standard for the determination of 2,5HD in human urine using gas chromatography-electron capture detection and gas chromatography-mass selective detection.
Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Repr. 2 - Skin Irrit. 2 - STOT RE 2

target_organs

Nervous system

Storage Class

10 - Combustible liquids

wgk

WGK 2

flash_point_f

174.2 °F - closed cup

flash_point_c

79 °C - closed cup

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
BCCF5648
BCBZ5111
BCBW3325

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P S Spencer et al.
Journal of neurology, neurosurgery, and psychiatry, 38(8), 771-775 (1975-08-01)
Chronic exposure of rats to 2,5-hexanedione (CH3COCH2CH2COCH3), a major metabolite of the neurotoxic industrial solvent methyl n-buryl ketone (CH3COCH2CH2CH2CH3), has been shown to cause a clinical peripheral neuropathy with dying-back peripheral and central nervous system degeneration characterized by giant axonal
Gas chromatographic method for the sensitive determination of 2, 5-hexanedione using electron capture and mass-selective detection.
Konidari, C. N., C. D. Stalikas, and M. I. Karayannis
Analytica Chimica Acta, 442.2, 231-239 (2001)
Sarah N Campion et al.
Toxicological sciences : an official journal of the Society of Toxicology, 117(2), 466-474 (2010-07-10)
Germ cell apoptosis directly induced by x-radiation (x-ray) exposure is stage specific, with a higher incidence in stage II/III seminiferous tubules. A priming exposure to the Sertoli cell toxicant 2,5-hexanedione (HD) results in a marked reduction in x-ray-induced germ cell
Elizaveta V Saenko et al.
The Journal of chemical physics, 135(10), 101103-101103 (2011-09-22)
The radical anion resulting from electron capture by diacetonyl molecule has been characterized by EPR and optical absorption spectroscopy in glassy ether matrices at 77 K. In non-polar alkane glasses this species was not observed under the same conditions, which
Sara E Pacheco et al.
PloS one, 7(8), e44280-e44280 (2012-09-07)
Current human reproductive risk assessment methods rely on semen and serum hormone analyses, which are not easily comparable to the histopathological endpoints and mating studies used in animal testing. Because of these limitations, there is a need to develop universal
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