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

SIAL/41601 - analytical standard

Synonym: 1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate

CAS Number: 6846-50-0
Empirical Formula (Hill Notation): C16H30O4
Molecular Weight: 286.41
EC Number: 229-934-9
MDL Number: MFCD00059267
Linear Formula: (CH3)2CHCH[O2CCH(CH3)2]C(CH3)2CH2O2CCH(CH3)2
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-41601-1ML 1 mL
 $76.30
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application(s) cleaning products
cosmetics
food and beverages
personal care
assay ≥98.5% (GC)
autoignition temp. 795 °F
bp 280 °C (lit.)
density 0.941 g/mL at 25 °C (lit.)
expl. lim. 0.48 %, 172 °F
  3.1 %, 230 °F
format neat
grade analytical standard
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
mp −70 °C (lit.)
Quality Level 100 
refractive index n20/D 1.433-1.435
  n20/D 1.434 (lit.)
shelf life limited shelf life, expiry date on the label
SMILES string CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C
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.
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.
General description: This substance is listed on the positive list of the EU regulation 10/2011 for plastics intended to come into contact with food.
Purity ≥98.5% (GC)
bp 280 °C (lit.)
mp −70 °C (lit.)
Density 0.941 g/mL at 25 °C (lit.)
Refractive Index n20/D 1.433-1.435; n20/D 1.434 (lit.)
UNSPSC 12352200

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