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Oxybenzone
CAS: 131-57-7 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-57-7
Molecular Formula:
C14H12O3
Molecular Weight:
228.247 g/mol
Names and Synonyms:
Oxybenzone
Common Name
Anuvex
Synonym
Uvinul 9
Synonym
Uvistat 24
Synonym
Speedblock UV 9
Synonym
BP 3
Synonym
Sunscreen 567
Synonym
Uvinul MC 40
Synonym
Kemisorb 11
Synonym
Eusolex 4360
Synonym
Jeescreen Benzophenone 3
Synonym
Tinosorb B 3
Synonym
NSC 7778
Synonym
Uvasorb MET/C
Synonym
Onzone
Synonym
Neo Heliopan BB
Synonym
Uvinul 3040
Synonym
Viosorb 110
Synonym
2-Hydroxy-4-methoxybenzophenone
Synonym
Seesorb 101
Synonym
Escalol 567
Synonym
ASL 24
Synonym
Aduvex 24
Synonym
Sumisorb 110
Synonym
2-Benzoyl-5-methoxyphenol
Synonym
Ongrostab HMB
Synonym
Syntase 62
Synonym
Oxybenzon
Synonym
Chimassorb 90
Synonym
Sunscreen UV 15
Synonym
Benzophenone 3
Synonym
Advastab 45
Synonym
UV 9
Synonym
MOB
Synonym
Oxybenzone
Synonym
4-Methoxy-2-hydroxybenzophenone
Synonym
UF 3
Synonym
Uvinul M 40
Synonym
Spectra-Sorb UV 9
Synonym
Cyasorb UV 9 Light Absorber
Synonym
Cyasorb UV 9
Synonym
(2-Hydroxy-4-methoxyphenyl)phenylmethanone
Synonym
Benzophenone, 2-hydroxy-4-methoxy-
Synonym
Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-
Synonym
Identifiers:
SMILES:
COc1ccc(C(=O)c2ccccc2)c(O)c1
InChI:
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 228.247 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 228.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.631800000000001 | RDKit |
| molecular_mass | 228.25 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Oxybenzone None | Legacy Database |
| cas-boiling-point | 155 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2O None | Legacy Database |
| cas-inchi | InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 66 °C None | Legacy Database |
| cas-name | 2-Hydroxy-4-methoxybenzophenone None | Legacy Database |
| wikipedia-name | Oxybenzone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 64.53330000000003 | RDKit |