chempirical

Vanillin

C8H8O3CAS 121-33-5152.15 g/mol

Open in Covalent MOL file
OOHO
AldehydeEtherPhenol

Properties

Molecular formula
C8H8O3
Molar mass
152.15 g/mol
Exact mass
152.0473 Da
Density
1.06 g/mL
Melting point
80–81 °C
Boiling point
284–285 °C
pKa
7.4 (25 °C)
Flash point
153 °C (closed cup)
Water solubility
10 g/L (25 °C)
logP
1.21Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2,387 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
121-33-5
SMILES
COc1cc(C=O)ccc1O
InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Weigh it out

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Names and synonyms

21 names · show all
  • Benzaldehyde, 4-hydroxy-3-methoxy-
  • NSC 48383
  • Vanillum
  • 4-Hydroxy-3-methoxy-benzyldehyde
  • NPLC 0145
  • 4-Hydroxy-3-methoxybenzaldehyde
  • 3-Methoxy-4-hydroxybenzaldehyde
  • Vanillic aldehyde
  • Vanillaldehyde
  • Lioxin
  • p-Hydroxy-m-methoxybenzaldehyde
  • 2-Methoxy-4-formylphenol
  • 4-Hydroxy-5-methoxybenzaldehyde
  • 4-Formyl-2-methoxyphenol
  • 4-Hydroxy-m-anisaldehyde
  • p-Vanillin
  • m-Methoxy-p-hydroxybenzaldehyde
  • H 0264
  • Rhovanil
  • NSC 15351
  • NSC 403658

Work with Vanillin

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

Isovanillin621-59-075 % similar Veratraldehyde120-14-968 % similar Coniferyl aldehyde458-36-667 % similar 2-Methoxy-4-vinylphenol7786-61-065 % similar Isoeugenol97-54-165 % similar Ethylvanillin121-32-464 % similar 3,4-Dimethoxy-5-hydroxybenzaldehyde29865-90-563 % similar 3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

p-Anisic acid100-09-4 Acetylresorcinol102-29-4 Phenylglyoxal1075-06-5 Methyl salicylate119-36-8 3',4'-Dihydroxyacetophenone1197-09-7 Phenoxyacetic acid122-59-8 ortho-Vanillin148-53-8 4-Hydroxyphenylacetic acid156-38-7

Elsewhere

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