chempirical

Vanillin propylene glycol acetal

C11H14O4CAS 68527-74-2210.23 g/mol

Open in Covalent MOL file
OOOHO
AcetalEtherPhenol

Properties

Molecular formula
C11H14O4
Molar mass
210.23 g/mol
Exact mass
210.0892 Da
logP
1.83Crippen estimate
Polar surface area
47.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
68527-74-2
SMILES
COc1cc(C2OCC(C)O2)ccc1O
InChIKey
RFGCVZIIIHRESZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3

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Names and synonyms

3 names
  • Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-
  • 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
  • Vanillin 1,2-propylene glycol acetal

Work with Vanillin propylene glycol acetal

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

Ethylvanillin propylene glycol acetal68527-76-471 % similar 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol78919-28-551 % similar 4-Methyl-2-phenyl-1,3-dioxolane2568-25-448 % similar Vanillylmandelic acid2394-20-946 % similar Vanillylmandelic acid55-10-746 % similar 4-Propylguaiacol2785-87-745 % similar Guaiacin36531-08-545 % similar 2-Methoxyhydroquinone824-46-445 % similar

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

Same formula

3-(2,3-Dimethoxyphenyl)propanoic acid10538-48-4 3-(2,5-Dimethoxyphenyl)propionic acid10538-49-5 3′,4′,5′-Trimethoxyacetophenone1136-86-3 4-Ethoxy-3-methoxybenzeneacetic acid120-13-8 2′,3′,4′-Trimethoxyacetophenone13909-73-4 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-2 2,3,4-Trimethoxy-6-methylbenzaldehyde22383-85-3 3,4-Diethoxybenzoic acid5409-31-4

Elsewhere

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