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Molecule
2,2,4-Trimethyl-1,3-Pentanediol Diisobutyrate
CAS: 6846-50-0 · C16H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6846-50-0
- Molecular Formula
- C16H30O4
- Molecular Mass
- 286.41 g/mol
Identifiers
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
Names and Synonyms
- 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
All Properties
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 Ų | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 286.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O4.
