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Molecule
Octabenzone
CAS: 1843-05-6 · C21H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1843-05-6
- Molecular Formula
- C21H26O3
- Molecular Mass
- 326.44 g/mol
Identifiers
CAS Registry Number
1843-05-6
SMILES
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChI Key
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
Names and Synonyms
- Octabenzone Common Name
- Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl- Synonym
- Benzophenone, 2-hydroxy-4-(octyloxy)- Synonym
- [2-Hydroxy-4-(octyloxy)phenyl]phenylmethanone Synonym
- 2-Hydroxy-4-octoxybenzophenone Synonym
- 2-Hydroxy-4-n-octoxybenzophenone Synonym
- 2-Hydroxy-4-(octyloxy)benzophenone Synonym
- Octabenzone Synonym
- 4-n-Octyloxy-2-hydroxybenzophenone Synonym
- 4-(Octyloxy)-2-hydroxybenzophenone Synonym
- Spectra-Sorb UV 531 Synonym
- Cyasorb UV 531 Synonym
- UF 4 Synonym
- 2-Hydroxy-4-(n-octyloxy)benzophenone Synonym
- Cyasorb 531 Synonym
- UV 531 Synonym
- Benzon OO Synonym
- Benzophenone 12 Synonym
- 2-Benzoyl-5-octyloxyphenol Synonym
- UV 1 Synonym
- Advastab 46 Synonym
- Anti-UV P Synonym
- Chimassorb 81 Synonym
- Carstab 700 Synonym
- Aduvex 248 Synonym
- Sumisorb 130 Synonym
- Viosorb 130 Synonym
- Ongrostab HOB Synonym
- Mark 1413 Synonym
- Cyasorb UV 532 Synonym
- Rhodialux P Synonym
- UV 1 (ultraviolet absorber) Synonym
- Asahi 1413 Synonym
- Uvinul M 408 Synonym
- Seikalizer E Synonym
- Zislizer E Synonym
- V 130 Synonym
- Sanduvor 3035 Synonym
- ADK Stab 1413 Synonym
- Seesorb 102 Synonym
- Lowilite 22 Synonym
- Adeka 1413 Synonym
- Hostavin ARO 8 Synonym
- ARO 8 Synonym
- Uvinul 3008 Synonym
- Specta-Sorb UV 531 Synonym
- NSC 163400 Synonym
- GW 531 Synonym
- C 81 Synonym
- LA 1413 Synonym
- Cytec UV 531 Synonym
- BP 12 Synonym
- UV 53 Synonym
- Chemisorb 81 Synonym
- Tinuvin UV 531 Synonym
- (2-Hydroxy-4-octoxyphenyl)-phenylmethanone Synonym
- Riasorb UV 531 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.43600000000004 g/mol | RDKit | |
| 326.436 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octabenzone | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(OCCCCCCCC)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUAMTGJKVDWJEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 2-Hydroxy-4-octoxybenzophenone | CAS Common Chemistry |
| Octabenzone | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.362500000000006 | RDKit |
| 5.3625 | RDKit | |
| Molar Refractivity | 96.85230000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 326.18819469199997 g/mol | RDKit |
| Boiling Point | 175-180 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 326.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O3.
