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Molecule
1,1′,1′′-[Methylidynetris(Oxy)]Tris[Butane]
CAS: 588-43-2 · C13H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-43-2
- Molecular Formula
- C13H28O3
- Molecular Mass
- 232.36 g/mol
Identifiers
CAS Registry Number
588-43-2
SMILES
CCCCOC(OCCCC)OCCCC
InChI Key
SGJBIFUEFLWXJY-UHFFFAOYSA-N
InChI
InChI=1S/C13H28O3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h13H,4-12H2,1-3H3
Names and Synonyms
- 1,1′,1′′-[Methylidynetris(Oxy)]Tris[Butane] Systematic Name
- Butane, 1,1′,1′′-[methylidynetris(oxy)]tris- Synonym
- Orthoformic acid, tributyl ester Synonym
- 1,1′,1′′-[Methylidynetris(oxy)]tris[butane] Synonym
- Tributyl orthoformate Synonym
- Tri-n-butyl orthoformate Synonym
- Tri(n-butoxy)methane Synonym
- Tributoxymethane Synonym
- NSC 8488 Synonym
- 1-(Dibutoxymethoxy)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.36 g/mol | CAS Common Chemistry |
| 232.36399999999992 g/mol | RDKit | |
| 232.364 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8687 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 245-247 °C | CAS Common Chemistry |
| Canonical SMILES | O(CCCC)C(OCCCC)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H28O3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h13H,4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGJBIFUEFLWXJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′,1′′-[Methylidynetris(oxy)]tris[butane] | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 3.720100000000003 | RDKit |
| 3.7201 | RDKit | |
| Molar Refractivity | 66.36800000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 232.203844756 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.
External Resources
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MW = 232.36 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
