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Merck
CN

525170

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

≥98.5%

Synonym(s):

1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate

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About This Item

Linear Formula:
(CH3)2CHCH[O2CCH(CH3)2]C(CH3)2CH2O2CCH(CH3)2
CAS Number:
6846-50-0
Molecular Weight:
286.41
NACRES:
NA.22
PubChem Substance ID:
24874477
UNSPSC Code:
12352100
EC Number:
229-934-9
MDL number:
MFCD00059267

Key Documents

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Product Name

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, ≥98.5%

InChI key

OMVSWZDEEGIJJI-UHFFFAOYSA-N

InChI

1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

SMILES string

CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C

assay

≥98.5%

autoignition temp.

795 °F

expl. lim.

0.48 %, 172 °F
3.1 %, 230 °F

refractive index

n20/D 1.434 (lit.)

bp

280 °C (lit.)

mp

−70 °C (lit.)

density

0.941 g/mL at 25 °C (lit.)

functional group

ester

Quality Level

100

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Application

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate may be used as a plasticizer in the fabrication of highly plasticized polyvinyl chloride, crosslinked by gamma irradiation.
Plasticizer.

General description

TXIB is also referred to as Eastman plasticizer. 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (TXIB) is widely used in food packaging. Its toxicity has been assessed.

pictograms

Health hazard
GHS08

signalword

Warning

Hazard Classifications

Aquatic Chronic 3 - Repr. 2

Storage Class

10 - Combustible liquids

wgk

WGK 1

flash_point_f

276.8 °F - Non-equilibrium method

flash_point_c

136 °C - Non-equilibrium method

ppe

Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS0663
MKCS0261
MKCQ6932
MKCN7417
MKCJ9590

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Radiation crosslinking of highly plasticized PVC.
Mendizabal E, et al.
Radiation Physics and Chemistry, 47(6), 305-309 (1996)
The toxicology and fate of 2,2,4-trimethyl-1,3-pentanediol diisobutyrate.
B D Astill et al.
Toxicology and applied pharmacology, 22(3), 387-399 (1972-07-01)
Ulrike Bönisch et al.
PloS one, 7(7), e39817-e39817 (2012-07-18)
Epidemiological studies suggest an association between exposure to volatile organic compounds (VOCs) and adverse allergic and respiratory symptoms. However, whether VOCs exhibit a causal role as adjuvants in asthma development remains unclear. To investigate the effect of VOC exposure on
W S Cain et al.
Indoor air, 15(6), 445-457 (2005-11-05)
An experiment explored ability of subjects to detect vapors of the plasticizer TXIB (2,2,4-trimethyl-1,3-pentanediol diisobutyrate) and ethanol via olfaction and via ocular and nasal chemesthesis, i.e. chemically stimulated feel. Testing, tailored to the sensitivity of each subject, produced psychometric functions
Cutting out phthalates.
Tullo AH.
Chemical and Engineering News, 83(46) (2006)
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