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Molecule
Methanediol, 1-Phenyl-, 1,1-Diacetate
CAS: 581-55-5 · C11H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 581-55-5
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
581-55-5
SMILES
CC(=O)OC(OC(C)=O)c1ccccc1
InChI Key
XRYSDRCNTMEYFH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3
Names and Synonyms
- Methanediol, 1-Phenyl-, 1,1-Diacetate Systematic Name
- Phenylmethanediol diacetate Synonym
- Benzenemethanediol diacetate Synonym
- Methanediol, 1-phenyl-, 1,1-diacetate Synonym
- Toluene-α,α-diol, diacetate Synonym
- Methanediol, phenyl-, diacetate Synonym
- Benzal diacetate Synonym
- Benzylidene diacetate Synonym
- α,α-Diacetoxytoluene Synonym
- (Diacetoxymethyl)benzene Synonym
- NSC 7732 Synonym
- Diacetoxyphenylmethane Synonym
- Benzaldehyde diacetate Synonym
- 1,1-Diacetoxymethylbenzene Synonym
- Benzylidene 1,1-diacetatein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.21300000000002 g/mol | RDKit | |
| 208.213 g/mol | RDKit | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(OC(=O)C)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRYSDRCNTMEYFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | Methanediol, 1-phenyl-, 1,1-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.8114 | RDKit |
| Molar Refractivity | 52.71500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 208.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 208.21 g/mol. Edit any field — others recompute live.
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