Avobenzone

C20H22O3CAS 70356-09-1310.39 g/mol

Open in Covalent MOL file
OOO
EtherKetone

Properties

Molecular formula
C20H22O3
Molar mass
310.39 g/mol
Exact mass
310.1569 Da
Melting point
83.5 °C
logP
4.45Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Aggregated from 2,086 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
70356-09-1
SMILES
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.90 (d, J = 7.7 Hz, 2H), 7.89 (d, J = 7.7 Hz, 2H), 7.52 (d, J = 7.7 Hz, 2H), 7.02 (d, J = 7.7 Hz, 2H), 4.69 (s, 2H), 3.80 (s, 3H), 1.21 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.3, 192.3, 164.4, 155.1, 133.9, 129.3, 129.2, 127.8, 125.1, 114.1, 61.3, 56.0, 42.6, 31.5.
[M + H]+
[M + H]+ Calcd for C20H23O3 311.1642
[M + Na]+
[M + Na]+ Calcd for C20H22NaO3 333.1461
[M − H]−
[M − H]− Calcd for C20H21O3 309.1496
Elemental analysis
Anal. Calcd for C20H22O3: C, 77.39; H, 7.14.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

20 names · show all
  • 1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)-
  • 1-[4-(1,1-Dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione
  • Parsol 1789
  • Parsol A
  • 4-(1,1-Dimethylethyl)-4′-methoxydibenzoylmethane
  • Photoplex
  • 4-tert-Butyl-4′-methoxydibenzoylmethane
  • 4-Methoxy-4′-tert-butyldibenzoylmethane
  • 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
  • Butylmethoxydibenzoylmethane
  • Eusolex 9020
  • Uvinul BMBM
  • Parsol RTM 1789
  • NeoHeliopan 357
  • 1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione
  • Escalol 517
  • 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propan-1,3-dione
  • Solarom BMBM
  • 1-(4′-tert-Butylphenyl)-3-(4′-methoxyphenyl)propane-1,3-dione
  • 3-(4-Methoxyphenyl)-1-(4-tert-butylphenyl)-1,3-propanedione

Work with Avobenzone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-tert-Butylanisole5396-38-363 % similar Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-559 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-857 % similar 4′-Methoxypropiophenone121-97-157 % similar 4'-(tert-Butyl)propiophenone71209-71-757 % similar 1,2-Bis(4-methoxyphenyl)ethanone120-44-555 % similar 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone21886-62-455 % similar 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane110567-22-1

Elsewhere

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