Back to Search
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
Names and Synonyms:
Octabenzone
Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl-
Benzophenone, 2-hydroxy-4-(octyloxy)-
[2-Hydroxy-4-(octyloxy)phenyl]phenylmethanone
2-Hydroxy-4-octoxybenzophenone
2-Hydroxy-4-n-octoxybenzophenone
2-Hydroxy-4-(octyloxy)benzophenone
Octabenzone
4-n-Octyloxy-2-hydroxybenzophenone
4-(Octyloxy)-2-hydroxybenzophenone
Spectra-Sorb UV 531
Cyasorb UV 531
UF 4
2-Hydroxy-4-(n-octyloxy)benzophenone
Cyasorb 531
UV 531
Benzon OO
Benzophenone 12
2-Benzoyl-5-octyloxyphenol
UV 1
Advastab 46
Anti-UV P
Chimassorb 81
Carstab 700
Aduvex 248
Sumisorb 130
Viosorb 130
Ongrostab HOB
Mark 1413
Cyasorb UV 532
Rhodialux P
UV 1 (ultraviolet absorber)
Asahi 1413
Uvinul M 408
Seikalizer E
Zislizer E
V 130
Sanduvor 3035
ADK Stab 1413
Seesorb 102
Lowilite 22
Adeka 1413
Hostavin ARO 8
ARO 8
Uvinul 3008
Specta-Sorb UV 531
NSC 163400
GW 531
C 81
LA 1413
Cytec UV 531
BP 12
UV 53
Chemisorb 81
Tinuvin UV 531
(2-Hydroxy-4-octoxyphenyl)-phenylmethanone
Riasorb UV 531
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
Key Properties
Boiling Point
175-180 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
45-46 °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 | 326.44 g/mol | CAS Common Chemistry |
| 326.43600000000004 g/mol | RDKit | |
| 326.18819469199997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octabenzone | CAS Common Chemistry |
| Boiling Point | 175-180 °C @ Press: 0.1 Torr | 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 |
| Molar Refractivity | 96.85230000000006 | RDKit |
