2,2,4-Trimethyl-1,3-Pentanediol Diisobutyrate

CAS: 6846-50-0 | C16H30O4

2D Structure

Loading 3D structure...

CAS Registry Number

6846-50-0

SMILES

CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C

InChI Key

OMVSWZDEEGIJJI-UHFFFAOYSA-N

InChI

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

2,2,4-Trimethyl-1,3-Pentanediol Diisobutyrate Systematic Name
Propanoic acid, 2-methyl-, 1,1′-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester Synonym
2,2-Dimethyl-1-(1-methylethyl)-1,3-propanediyl bis(2-methylpropanoate) Synonym
Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester Synonym
Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester Synonym
1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate Synonym
Kodaflex TXIB Synonym
2,2,4-Trimethyl-1,3-pentanediyl diisobutyrate Synonym
Texanol isobutyrate Synonym
CS 16 Synonym
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate Synonym
Kyowanol M Synonym
Kyowanol D Synonym
Eastman TXIB Synonym
2,2,4-Trimethyl-1,3-pentanediol di(isopropylformate) Synonym
TXIB Synonym
Optifilm Enhancer 300 Synonym
2,2,4-Trimethyl-1,3-pentanediol bis(isobutyrate) Synonym
2,2,4-Trimethylpentane 1,3-diisobutanoate Synonym
Texanol OE 300 Synonym
OE 300 Synonym
[2,2,4-Trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate Synonym
RTC 16 Synonym
C 16 Synonym
NX 800 (coalescing agent) Synonym
NX 800 Synonym
1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	286.41 g/mol	CAS Common Chemistry
	286.412 g/mol	RDKit
Boiling Point	280 °C	CAS Common Chemistry
Canonical SMILES	O=C(OCC(C)(C)C(OC(=O)C(C)C)C(C)C)C(C)C	CAS Common Chemistry
InChI	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	CAS Common Chemistry
InChI Key	InChIKey=OMVSWZDEEGIJJI-UHFFFAOYSA-N	CAS Common Chemistry
Name	2,2,4-Trimethyl-1,3-pentanediol diisobutyrate	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	52.6 Å²	RDKit
LogP	3.4356000000000027	RDKit
	3.4356	RDKit
Molar Refractivity	79.13400000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.875	RDKit
	0.88	chempirical lib
Exact Mass	286.21440944 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C16H30O4.