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Merck
CN

41601

Supelco

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

analytical standard

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
EC Number:
229-934-9
MDL number:
MFCD00059267
UNSPSC Code:
41116107
NACRES:
NA.24

Key Documents

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grade

analytical standard

Quality Level

100

Assay

≥98.5% (GC)

autoignition temp.

795 °F

shelf life

limited shelf life, expiry date on the label

expl. lim.

0.48 %, 172 °F
3.1 %, 230 °F

refractive index

n20/D 1.433-1.435
n20/D 1.434 (lit.)

bp

280 °C (lit.)

mp

−70 °C (lit.)

density

0.941 g/mL at 25 °C (lit.)

application(s)

cleaning products
cosmetics
food and beverages
personal care

format

neat

SMILES string

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

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

InChI key

OMVSWZDEEGIJJI-UHFFFAOYSA-N

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General description

2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate (TMPD-MIB), a volatile organic compound (VOC), is an important component found in water-based paints, printing inks, and anti-freeze agents. TMPD-MIB is a non-phthalate alternate plasticizer used in polyvinyl chloride plastics. Its detection in polystyrene and polypropylene cups used for food packing has been investigated.
This substance is listed on the positive list of the EU regulation 10/2011 for plastics intended to come into contact with food. Find all available reference materials for compounds listed in 10/2011 here

Application

2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate may be used as an analytical reference standard for the determination of the analyte in water-based paints, Morchella mushroom, ground-water samples, and plastic baby bottles by chromatography techniques.

Pictograms

Health hazard
GHS08

Signal Word

Warning

Hazard Statements

H361d,H412

Hazard Classifications

Aquatic Chronic 3 - Repr. 2

Storage Class Code

10 - Combustible liquids

WGK

WGK 1

Flash Point(F)

276.8 °F - Non-equilibrium method

Flash Point(C)

136 °C - Non-equilibrium method

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Certificates of Analysis (COA)

Lot/Batch Number
BCCG8131
BCCB5700
BCBT1338

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Organic contaminants in the groundwaters of a lignite-bearing basin from northern Greece
Iordanidis A, et al.
Desalination and Water Treatment, 57(12), 5435-5443 (2016)
Detection of volatile aroma compounds of Morchella by headspace gas chromatography mass spectrometry (HS-GC/MS)
Taskin, Hatira
Notulae Botanicae Horti Agrobotanici Cluj-Napoca , 41(1), 122-122 (2013)
Volatile organic compound (VOC) analysis and anti-VOC measures in water-based paints
Nakashima H, et al.
Journal of Health Science, 53(3), 311-319 (2007)
Structural characterization of potential endocrine disrupting activity of alternate plasticizers di-(2-ethylhexyl) adipate (DEHA), acetyl tributyl citrate (ATBC) and 2, 2, 4-trimethyl 1, 3-pentanediol diisobutyrate (TPIB) with human sex hormone-binding globulin
Sheikh IA and Beg MA
Reproductive Toxicology, 83(3), 46-53 (2019)
Quantitative determination of migrating compounds from plastic baby bottles by validated GC-QqQ-MS and LC-QqQ-MS methods
Onghena M, et al.
Food Analytical Methods, 9(9), 2600-2612 (2016)
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