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2,2,4-Trimethyl-1,3-Pentanediol Diisobutyrate
CAS: 6846-50-0 | C16H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6846-50-0
Molecular Formula:
C16H30O4
Molecular Mass:
286.41 g/mol
Names and Synonyms:
2,2,4-Trimethyl-1,3-Pentanediol Diisobutyrate
Propanoic acid, 2-methyl-, 1,1′-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester
2,2-Dimethyl-1-(1-methylethyl)-1,3-propanediyl bis(2-methylpropanoate)
Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester
Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester
1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate
Kodaflex TXIB
2,2,4-Trimethyl-1,3-pentanediyl diisobutyrate
Texanol isobutyrate
CS 16
2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
Kyowanol M
Kyowanol D
Eastman TXIB
2,2,4-Trimethyl-1,3-pentanediol di(isopropylformate)
TXIB
Optifilm Enhancer 300
2,2,4-Trimethyl-1,3-pentanediol bis(isobutyrate)
2,2,4-Trimethylpentane 1,3-diisobutanoate
Texanol OE 300
OE 300
[2,2,4-Trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
RTC 16
C 16
NX 800 (coalescing agent)
NX 800
1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate
Identifiers:
SMILES:
CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C
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
Key Properties
Boiling Point
280 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.41 g/mol | CAS Common Chemistry |
| 286.412 g/mol | RDKit | |
| 286.21440944 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 Ų | RDKit |
| LogP | 3.4356000000000027 | RDKit |
| Molar Refractivity | 79.13400000000006 | RDKit |
