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Molecule
Carbonic Acid, 1,1-Dimethylethyl Phenyl Ester
CAS: 6627-89-0 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6627-89-0
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
6627-89-0
SMILES
CC(C)(C)OC(=O)Oc1ccccc1
InChI Key
UXWVQHXKKOGTSY-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
Names and Synonyms
- Carbonic Acid, 1,1-Dimethylethyl Phenyl Ester Synonym
- Carbonic acid, 1,1-dimethylethyl phenyl ester Synonym
- Carbonic acid, tert-butyl phenyl ester Synonym
- tert-Butyl phenyl carbonate Synonym
- Phenyl tert-butyl carbonate Synonym
- 1-tert-Butoxycarbonyloxybenzene Synonym
- NSC 60248 Synonym
- 1,1-Dimethylethyl phenyl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.23000000000002 g/mol | RDKit | |
| 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 |
| 3.0005 | RDKit | |
| Molar Refractivity | 53.30400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 74-78 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
