4-Anisaldehyde

C8H8O2CAS 123-11-5136.15 g/mol

Open in Covalent MOL file
OO
AldehydeEther

Properties

Molecular formula
C8H8O2
Molar mass
136.15 g/mol
Exact mass
136.0524 Da
Density
1.1191 g/mL (at 15 °C)
Melting point
0 °C
Boiling point
249.5 °C
Flash point
116 °C (closed cup)
Water solubility
insoluble
logP
1.51Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3,980 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
123-11-5
SMILES
COc1ccc(C=O)cc1
InChIKey
ZRSNZINYAWTAHE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 7.83 (d, J = 7.7 Hz, 2H), 7.10 (d, J = 7.7 Hz, 2H), 3.80 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 165.6, 130.6, 128.9, 114.5, 56.0.
[M + H]+
[M + H]+ Calcd for C8H9O2 137.0597
[M + Na]+
[M + Na]+ Calcd for C8H8NaO2 159.0417
[M − H]−
[M − H]− Calcd for C8H7O2 135.0452
Elemental analysis
Anal. Calcd for C8H8O2: C, 70.58; H, 5.92.

Weigh it out

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

Names and synonyms

12 names
  • Benzaldehyde, 4-methoxy-
  • p-Anisaldehyde
  • 4-Methoxybenzaldehyde
  • Anisic aldehyde
  • Crategine
  • Anisaldehyde
  • Aubepine
  • p-Anisic aldehyde
  • p-Formylanisole
  • Obepin
  • p-Methoxybenzaldehyde
  • NSC 5590

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 123-11-5. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with 4-Anisaldehyde

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4'-Methoxy-(1,1'-biphenyl)-4-carboxaldehyde52988-34-888 % similar 4-(Bis(4-methoxyphenyl)amino)benzaldehyde89115-20-878 % similar 3,5-Dimethoxybenzaldehyde7311-34-468 % similar 6-Methoxy-2-naphthaldehyde3453-33-666 % similar Photoanethole15638-14-963 % similar 4'-Methoxy-[1,1'-biphenyl]-3-carbaldehyde118350-17-759 % similar 3'-Methoxy-[1,1'-biphenyl]-4-carbaldehyde209863-09-259 % similar 3-(4-Methoxyphenoxy)benzaldehyde62373-80-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenylacetic acid103-82-2 Benzyl formate104-57-4 2'-Hydroxyacetophenone104809-67-8 o-Toluic acid118-90-1 2′-Hydroxyacetophenone118-93-4 3-Hydroxyacetophenone121-71-1 Phenyl acetate122-79-2 2-Methoxybenzaldehyde135-02-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia