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Molecule
Fenbutatin Oxide
CAS: 13356-08-6 · C60H78OSn2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13356-08-6
- Molecular Formula
- C60H78OSn2
- Molecular Mass
- 1052.71 g/mol
Identifiers
CAS Registry Number
13356-08-6
SMILES
[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[O].[Sn].[Sn]
InChI Key
HOXINJBQVZWYGZ-UHFFFAOYSA-N
InChI
InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;
Names and Synonyms
- Fenbutatin Oxide Synonym
- Distannoxane, 1,1,1,3,3,3-hexakis(2-methyl-2-phenylpropyl)- Synonym
- Distannoxane, hexakis(β,β-dimethylphenethyl)- Synonym
- Distannoxane, hexakis(2-methyl-2-phenylpropyl)- Synonym
- 1,1,1,3,3,3-Hexakis(2-methyl-2-phenylpropyl)distannoxane Synonym
- Trineophyltin oxide Synonym
- SD 14114 Synonym
- Vendex Synonym
- Hexakis(2-methyl-2-phenylpropyl)distannoxane Synonym
- Hexakis(β,β-dimethylphenethyl)distannoxane Synonym
- Torque (pesticide) Synonym
- Fenbutatin oxide Synonym
- Neostanox Synonym
- Torque Synonym
- Vendex 4L Synonym
- Hexakis Synonym
- Osadan Synonym
- Vendex 4 Liquid Synonym
- Bis[tris(2-methyl-2-phenylpropyl)tin] oxide Synonym
- Partner Synonym
- Bis[tri(2-phenyl-2-methylpropyl)tin] oxide Synonym
- Bis[tris(2-phenyl-2-methylpropyl)tin] oxide Synonym
- Bis[tri(2-methyl-2-phenylpropyl)tin] oxide Synonym
- 1,1,1,3,3,3-Hexakis(2,2-dimethyl-2-phenylethyl)distannoxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1052.71 g/mol | CAS Common Chemistry |
| 1054.409656516 g/mol | RDKit | |
| 1052.705 g/mol | RDKit | |
| 1058.751 g/mol | chempirical lib | |
| Density | 0.42 g/cm³ | CAS Common Chemistry |
| 0.42 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O([Sn](CC(C=1C=CC=CC1)(C)C)(CC(C=2C=CC=CC2)(C)C)CC(C=3C=CC=CC3)(C)C)[Sn](CC(C=4C=CC=CC4)(C)C)(CC(C=5C=CC=CC5)(C)C)CC(C=6C=CC=CC6)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;; | CAS Common Chemistry |
| InChI Key | InChIKey=HOXINJBQVZWYGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | Fenbutatin oxide | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 28.5 Ų | RDKit |
| LogP | 15.909339999999963 | RDKit |
| 15.9093 | RDKit | |
| 16.69 | chempirical lib | |
| Molar Refractivity | 281.14449999999954 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 1052.705 g/mol | RDKit |
| Boiling Point | 235-240 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| 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 = 1052.71 g/mol; density = 0.420 g/mL. Edit any field — others recompute live.
