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Molecule
Avobenzone
CAS: 70356-09-1 · C20H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70356-09-1
- Molecular Formula
- C20H22O3
- Molecular Mass
- 310.39 g/mol
Identifiers
CAS Registry Number
70356-09-1
SMILES
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChI Key
XNEFYCZVKIDDMS-UHFFFAOYSA-N
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
Names and Synonyms
- Avobenzone Common Name
- Avobenzone Synonym
- 1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)- Synonym
- 1-[4-(1,1-Dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione Synonym
- Parsol 1789 Synonym
- Parsol A Synonym
- 4-(1,1-Dimethylethyl)-4′-methoxydibenzoylmethane Synonym
- Photoplex Synonym
- 4-tert-Butyl-4′-methoxydibenzoylmethane Synonym
- 4-Methoxy-4′-tert-butyldibenzoylmethane Synonym
- 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione Synonym
- Butylmethoxydibenzoylmethane Synonym
- Eusolex 9020 Synonym
- Uvinul BMBM Synonym
- Parsol RTM 1789 Synonym
- NeoHeliopan 357 Synonym
- 1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione Synonym
- Escalol 517 Synonym
- 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propan-1,3-dione Synonym
- 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione Synonym
- Solarom BMBM Synonym
- 1-(4′-tert-Butylphenyl)-3-(4′-methoxyphenyl)propane-1,3-dione Synonym
- 3-(4-Methoxyphenyl)-1-(4-tert-butylphenyl)-1,3-propanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.39 g/mol | CAS Common Chemistry |
| 310.393 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 |
| 43.37 Ų | RDKit | |
| LogP | 4.448400000000004 | RDKit |
| 4.4484 | RDKit | |
| Molar Refractivity | 91.41400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 310.15689456399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 310.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22O3.
