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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 Mass:
228.25 g/mol
Names and Synonyms:
Oxybenzone
Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-
Benzophenone, 2-hydroxy-4-methoxy-
(2-Hydroxy-4-methoxyphenyl)phenylmethanone
Cyasorb UV 9
Cyasorb UV 9 Light Absorber
Spectra-Sorb UV 9
Uvinul M 40
UF 3
4-Methoxy-2-hydroxybenzophenone
Oxybenzone
MOB
UV 9
Advastab 45
Benzophenone 3
Sunscreen UV 15
Chimassorb 90
Oxybenzon
Anuvex
Uvistat 24
Uvinul 9
Syntase 62
Ongrostab HMB
2-Benzoyl-5-methoxyphenol
Sumisorb 110
Aduvex 24
ASL 24
Escalol 567
Seesorb 101
2-Hydroxy-4-methoxybenzophenone
Viosorb 110
Uvinul 3040
Neo Heliopan BB
Onzone
Uvasorb MET/C
NSC 7778
Tinosorb B 3
Jeescreen Benzophenone 3
Eusolex 4360
Kemisorb 11
Uvinul MC 40
Sunscreen 567
BP 3
Speedblock UV 9
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
Key Properties
Boiling Point
155 °C
CAS Common Chemistry
Melting Point
66 °C
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 | 228.25 g/mol | CAS Common Chemistry |
| 228.247 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxybenzone | CAS Common Chemistry |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 2-Hydroxy-4-methoxybenzophenone | CAS Common Chemistry |
| Oxybenzone | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.631800000000001 | RDKit |
| Molar Refractivity | 64.53330000000003 | RDKit |
