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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
Uvinul 3008
ARO 8
Riasorb UV 531
(2-Hydroxy-4-octoxyphenyl)-phenylmethanone
Tinuvin UV 531
Chemisorb 81
UV 53
BP 12
Cytec UV 531
LA 1413
C 81
GW 531
NSC 163400
Specta-Sorb UV 531
Hostavin ARO 8
Adeka 1413
Lowilite 22
Seesorb 102
ADK Stab 1413
Sanduvor 3035
V 130
Zislizer E
Seikalizer E
Uvinul M 408
Asahi 1413
UV 1 (ultraviolet absorber)
Rhodialux P
Cyasorb UV 532
Mark 1413
Ongrostab HOB
Viosorb 130
Sumisorb 130
Aduvex 248
Carstab 700
Chimassorb 81
Anti-UV P
Advastab 46
UV 1
2-Benzoyl-5-octyloxyphenol
Benzophenone 12
Benzon OO
UV 531
Cyasorb 531
2-Hydroxy-4-(n-octyloxy)benzophenone
UF 4
Cyasorb UV 531
Spectra-Sorb UV 531
4-(Octyloxy)-2-hydroxybenzophenone
4-n-Octyloxy-2-hydroxybenzophenone
Octabenzone
2-Hydroxy-4-(octyloxy)benzophenone
2-Hydroxy-4-n-octoxybenzophenone
2-Hydroxy-4-octoxybenzophenone
[2-Hydroxy-4-(octyloxy)phenyl]phenylmethanone
Benzophenone, 2-hydroxy-4-(octyloxy)-
Methanone, [2-hydroxy-4-(octyloxy)phenyl]phenyl-

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.

External Resources

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

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