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2,2-Bis[2-[4(S)-Tert-Butyl-1,3-Oxazolinyl]]Propane
CAS: 131833-93-7 | C17H30N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131833-93-7
Molecular Formula:
C17H30N2O2
Molecular Mass:
294.44 g/mol
Names and Synonyms:
2,2-Bis[2-[4(S)-Tert-Butyl-1,3-Oxazolinyl]]Propane
Oxazole, 2,2′-(1-methylethylidene)bis[4-(1,1-dimethylethyl)-4,5-dihydro-, (4S,4′S)-
Oxazole, 2,2′-(1-methylethylidene)bis[4-(1,1-dimethylethyl)-4,5-dihydro-, [S-(R*,R*)]-
(4S,4′S)-2,2′-(1-Methylethylidene)bis[4-(1,1-dimethylethyl)-4,5-dihydrooxazole]
2,2-Bis[2-[4(S)-tert-butyl-1,3-oxazolinyl]]propane
2,2-Bis((S)-4-tert-butyl-2-oxazolin-2-yl)propane
Isopropylidenebis[(4S)-4-tert-butyl-2-oxazoline]
(S,S)-2,2′-Isopropylidenebis[4-tert-butyl-2-oxazoline]
(S)-2,2′-Isopropylidenebis(4-tert-butyl-2-oxazoline)
2,2-Bis((4S)-4-tert-butyl-4,5-dihydrooxazol-2-yl)propane
(S,S)-t-BuBox
Identifiers:
SMILES:
CC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
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
Key Properties
Melting Point
82 °C
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 | 294.44 g/mol | CAS Common Chemistry |
| 294.439 g/mol | RDKit | |
| 294.2307282 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 |
| LogP | 3.6994000000000025 | RDKit |
| Molar Refractivity | 87.04100000000005 | RDKit |
