chempirical

Sesamol

C7H6O3CAS 533-31-3138.12 g/mol

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HOOO
AcetalEtherPhenol

Properties

Molecular formula
C7H6O3
Molar mass
138.12 g/mol
Exact mass
138.0317 Da
Melting point
65.8 °C
Boiling point
135–140 °C (at 13 Torr)
logP
1.12Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
533-31-3
SMILES
Oc1ccc2c(c1)OCO2
InChIKey
LUSZGTFNYDARNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

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Names and synonyms

8 names
  • 1,3-Benzodioxol-5-ol
  • Phenol, 3,4-(methylenedioxy)-
  • 5-Hydroxy-1,3-benzodioxole
  • 3,4-(Methylenedioxy)phenol
  • 4-Hydroxy-1,2-methylenedioxybenzene
  • NSC 59256
  • 1,3-Dioxaindan-5-ol
  • 2H-1,3-Benzodioxol-5-ol

Work with Sesamol

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

5-Bromo-1,3-benzodioxole2635-13-456 % similar Piperonyl alcohol495-76-152 % similar Benzodioxol-5-amine14268-66-750 % similar 3,4-Dimethoxyphenol2033-89-850 % similar 1,3-Benzodioxole-5-carbonitrile4421-09-450 % similar 5-Methyl-1,3-benzodioxole7145-99-550 % similar 5-Chloro-1,3-benzodioxole7228-38-850 % similar (-)-Maackiain2035-15-649 % similar

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

Same formula

2,5-Dihydroxybenzaldehyde1194-98-5 Protocatechuic aldehyde139-85-5 2,3-Dihydroxybenzaldehyde24677-78-9 3,5-Dihydroxybenzaldehyde26153-38-8 2,6-Dihydroxybenzaldehyde387-46-2 3-Furanacrylic acid39244-10-5 Furylacrylic acid539-47-9 Salicylic acid69-72-7

Elsewhere

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