Back to Search
1,1′,1′′-[Methylidynetris(Oxy)]Tris[Butane]
CAS: 588-43-2 | C13H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-43-2
Molecular Formula:
C13H28O3
Molecular Mass:
232.36 g/mol
Names and Synonyms:
1,1′,1′′-[Methylidynetris(Oxy)]Tris[Butane]
Butane, 1,1′,1′′-[methylidynetris(oxy)]tris-
Orthoformic acid, tributyl ester
1,1′,1′′-[Methylidynetris(oxy)]tris[butane]
Tributyl orthoformate
Tri-n-butyl orthoformate
Tri(n-butoxy)methane
Tributoxymethane
NSC 8488
1-(Dibutoxymethoxy)butane
Identifiers:
SMILES:
CCCCOC(OCCCC)OCCCC
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
Key Properties
Boiling Point
245-247 °C
CAS Common Chemistry
Density
0.87 g/cm³
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 | 232.36 g/mol | CAS Common Chemistry |
| 232.36399999999992 g/mol | RDKit | |
| 232.203844756 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8687 g/cm3 @ Temp: 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 |
| Molar Refractivity | 66.36800000000007 | RDKit |
