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Molecule
Monobenzone
CAS: 103-16-2 · C13H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-16-2
- Molecular Formula
- C13H12O2
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
103-16-2
SMILES
Oc1ccc(OCc2ccccc2)cc1
InChI Key
VYQNWZOUAUKGHI-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
Names and Synonyms
- Monobenzone Synonym
- Phenol, 4-(phenylmethoxy)- Synonym
- Phenol, p-(benzyloxy)- Synonym
- 4-(Phenylmethoxy)phenol Synonym
- Alba-Dome Synonym
- Benoquin Synonym
- Hydroquinone benzyl ether Synonym
- Hydroquinone monobenzyl ether Synonym
- p-Hydroxyphenyl benzyl ether Synonym
- Monobenzone Synonym
- Monobenzyl ether hydroquinone Synonym
- Monobenzyl hydroquinone Synonym
- AgeRite Alba Synonym
- Superlite (antioxidant) Synonym
- p-(Benzyloxy)phenol Synonym
- 4-(Benzyloxy)phenol Synonym
- Benzyl p-hydroxyphenyl ether Synonym
- Monobenzon Synonym
- Benzoquin Synonym
- Carmifal Synonym
- Depigman Synonym
- Dermochinona Synonym
- Leucodinine Synonym
- Pigmex Synonym
- Superlite Synonym
- Agerite Synonym
- NSC 2132 Synonym
- NSC 33918 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.23700000000002 g/mol | RDKit | |
| 200.237 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.26 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5 °C | CAS Common Chemistry |
| Name | Monobenzone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.9712000000000014 | RDKit |
| 2.9712 | RDKit | |
| Molar Refractivity | 58.880800000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 200.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 200.24 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O2.
