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Carbonic Acid, 1,1-Dimethylethyl Phenyl Ester
CAS: 6627-89-0 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6627-89-0
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Carbonic Acid, 1,1-Dimethylethyl Phenyl Ester
Carbonic acid, 1,1-dimethylethyl phenyl ester
Carbonic acid, tert-butyl phenyl ester
tert-Butyl phenyl carbonate
Phenyl tert-butyl carbonate
1-tert-Butoxycarbonyloxybenzene
NSC 60248
1,1-Dimethylethyl phenyl carbonate
Identifiers:
SMILES:
CC(C)(C)OC(=O)Oc1ccccc1
InChI:
InChI=1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
Key Properties
Boiling Point
74-78 °C @ Press: 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
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 | 194.23 g/mol | CAS Common Chemistry |
| 194.23000000000002 g/mol | RDKit | |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 74-78 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXWVQHXKKOGTSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonic acid, 1,1-dimethylethyl phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.0005000000000015 | RDKit |
| Molar Refractivity | 53.30400000000004 | RDKit |
