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1,1-Dimethylethyl Bicyclo[2.2.1]Hept-5-Ene-2-Carboxylate
CAS: 154970-45-3 | C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154970-45-3
Molecular Formula:
C12H18O2
Molecular Mass:
194.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl Bicyclo[2.2.1]Hept-5-Ene-2-Carboxylate
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
5-tert-Butoxycarbonylbicyclo[2.2.1]hept-2-ene
tert-Butyl 5-norbornene-2-carboxylate
Bicyclo[2,2,1 ]hept-5-ene-2-tert-butylcarboxylate
Norbornene carboxylic acid tert-butyl ester
tert-Butyl 2-norbornene-5-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)C1CC2C=CC1C2
InChI:
InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
Key Properties
Boiling Point
44-46 °C @ Press: 0.4-0.5 Torr
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
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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 | 194.27 g/mol | CAS Common Chemistry |
| 194.27399999999997 g/mol | RDKit | |
| 194.130679816 g/mol | RDKit | |
| Boiling Point | 44-46 °C @ Press: 0.4-0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C1CC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZBMBZJUNPMEBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.540300000000001 | RDKit |
| Molar Refractivity | 54.689000000000036 | RDKit |
