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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 Weight:
326.43600000000004 g/mol
Names and Synonyms:
Octabenzone
Common Name
Uvinul 3008
Synonym
ARO 8
Synonym
Riasorb UV 531
Synonym
(2-Hydroxy-4-octoxyphenyl)-phenylmethanone
Synonym
Tinuvin UV 531
Synonym
Chemisorb 81
Synonym
UV 53
Synonym
BP 12
Synonym
Cytec UV 531
Synonym
LA 1413
Synonym
C 81
Synonym
GW 531
Synonym
NSC 163400
Synonym
Specta-Sorb UV 531
Synonym
Hostavin ARO 8
Synonym
Adeka 1413
Synonym
Lowilite 22
Synonym
Seesorb 102
Synonym
ADK Stab 1413
Synonym
Sanduvor 3035
Synonym
V 130
Synonym
Zislizer E
Synonym
Seikalizer E
Synonym
Uvinul M 408
Synonym
Asahi 1413
Synonym
UV 1 (ultraviolet absorber)
Synonym
Rhodialux P
Synonym
Cyasorb UV 532
Synonym
Mark 1413
Synonym
Ongrostab HOB
Synonym
Viosorb 130
Synonym
Sumisorb 130
Synonym
Aduvex 248
Synonym
Carstab 700
Synonym
Chimassorb 81
Synonym
Anti-UV P
Synonym
Advastab 46
Synonym
UV 1
Synonym
2-Benzoyl-5-octyloxyphenol
Synonym
Benzophenone 12
Synonym
Benzon OO
Synonym
UV 531
Synonym
Cyasorb 531
Synonym
2-Hydroxy-4-(n-octyloxy)benzophenone
Synonym
UF 4
Synonym
Cyasorb UV 531
Synonym
Spectra-Sorb UV 531
Synonym
4-(Octyloxy)-2-hydroxybenzophenone
Synonym
4-n-Octyloxy-2-hydroxybenzophenone
Synonym
Octabenzone
Synonym
2-Hydroxy-4-(octyloxy)benzophenone
Synonym
2-Hydroxy-4-n-octoxybenzophenone
Synonym
2-Hydroxy-4-octoxybenzophenone
Synonym
[2-Hydroxy-4-(octyloxy)phenyl]phenylmethanone
Synonym
Benzophenone, 2-hydroxy-4-(octyloxy)-
Synonym
Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl-
Synonym
Identifiers:
SMILES:
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 326.44 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Octabenzone None | Legacy Database |
| cas-boiling-point | 175-180 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)C2=CC=C(OCCCCCCCC)C=C2O None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=QUAMTGJKVDWJEQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45-46 °C None | Legacy Database |
| cas-name | 2-Hydroxy-4-octoxybenzophenone None | Legacy Database |
| wikipedia-name | Octabenzone None | Legacy Database |
| LogP | 5.362500000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 326.43600000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 326.18819469199997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 10 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 96.85230000000006 | RDKit |