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Avobenzone
CAS: 70356-09-1 | C20H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70356-09-1
Molecular Formula:
C20H22O3
Molecular Mass:
310.39 g/mol
Names and Synonyms:
Avobenzone
1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-
1-[4-(1,1-Dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione
Parsol 1789
Parsol A
Avobenzone
4-(1,1-Dimethylethyl)-4′-methoxydibenzoylmethane
Photoplex
4-tert-Butyl-4′-methoxydibenzoylmethane
4-Methoxy-4′-tert-butyldibenzoylmethane
1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Butylmethoxydibenzoylmethane
Eusolex 9020
Uvinul BMBM
Parsol RTM 1789
NeoHeliopan 357
1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione
Escalol 517
1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propan-1,3-dione
1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Solarom BMBM
1-(4′-tert-Butylphenyl)-3-(4′-methoxyphenyl)propane-1,3-dione
3-(4-Methoxyphenyl)-1-(4-tert-butylphenyl)-1,3-propanedione
Identifiers:
SMILES:
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChI:
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
Key Properties
Melting Point
83.5 °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 | 310.39 g/mol | CAS Common Chemistry |
| 310.393 g/mol | RDKit | |
| 310.15689456399997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Avobenzone | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CC(=O)C2=CC=C(C=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNEFYCZVKIDDMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | Avobenzone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 4.448400000000004 | RDKit |
| Molar Refractivity | 91.41400000000004 | RDKit |
