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Molecule
2,2-Bis[2-[4(S)-Tert-Butyl-1,3-Oxazolinyl]]Propane
CAS: 131833-93-7 · C17H30N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131833-93-7
- Molecular Formula
- C17H30N2O2
- Molecular Mass
- 294.44 g/mol
Identifiers
CAS Registry Number
131833-93-7
SMILES
CC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChI Key
DPMGLJUMNRDNMX-VXGBXAGGSA-N
InChI
InChI=1S/C17H30N2O2/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1
Names and Synonyms
- 2,2-Bis[2-[4(S)-Tert-Butyl-1,3-Oxazolinyl]]Propane Systematic Name
- Oxazole, 2,2′-(1-methylethylidene)bis[4-(1,1-dimethylethyl)-4,5-dihydro-, (4S,4′S)- Synonym
- Oxazole, 2,2′-(1-methylethylidene)bis[4-(1,1-dimethylethyl)-4,5-dihydro-, [S-(R*,R*)]- Synonym
- (4S,4′S)-2,2′-(1-Methylethylidene)bis[4-(1,1-dimethylethyl)-4,5-dihydrooxazole] Synonym
- 2,2-Bis[2-[4(S)-tert-butyl-1,3-oxazolinyl]]propane Synonym
- 2,2-Bis((S)-4-tert-butyl-2-oxazolin-2-yl)propane Synonym
- Isopropylidenebis[(4S)-4-tert-butyl-2-oxazoline] Synonym
- (S,S)-2,2′-Isopropylidenebis[4-tert-butyl-2-oxazoline] Synonym
- (S)-2,2′-Isopropylidenebis(4-tert-butyl-2-oxazoline) Synonym
- 2,2-Bis((4S)-4-tert-butyl-4,5-dihydrooxazol-2-yl)propane Synonym
- (S,S)-t-BuBox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.44 g/mol | CAS Common Chemistry |
| 294.439 g/mol | RDKit | |
| Canonical SMILES | N1=C(OCC1C(C)(C)C)C(C2=NC(CO2)C(C)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H30N2O2/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DPMGLJUMNRDNMX-VXGBXAGGSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 2,2-Bis[2-[4(S)-tert-butyl-1,3-oxazolinyl]]propane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.18000000000001 Ų | RDKit |
| 43.18 Ų | RDKit | |
| LogP | 3.6994000000000025 | RDKit |
| 3.6994 | RDKit | |
| Molar Refractivity | 87.04100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 294.2307282 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 294.44 g/mol. Edit any field — others recompute live.
