chempirical

Vanillyl butyl ether

C12H18O3CAS 82654-98-6210.27 g/mol

Open in Covalent MOL file
OOHO
EtherPhenol

Properties

Molecular formula
C12H18O3
Molar mass
210.27 g/mol
Exact mass
210.1256 Da
logP
2.72Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Identifiers

CAS number
82654-98-6
SMILES
CCCCOCc1ccc(O)c(OC)c1
InChIKey
VLDFMKOUUQYFGF-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

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Names and synonyms

5 names
  • Phenol, 4-(butoxymethyl)-2-methoxy-
  • 4-(Butoxymethyl)-2-methoxyphenol
  • Hotact VBE
  • Vanillyl alcohol butyl ether
  • Sensehot

Work with Vanillyl butyl ether

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

Vanillyl ethyl ether13184-86-669 % similar 4-Propylguaiacol2785-87-764 % similar 4-Ethylguaiacol2785-89-959 % similar Vanillyl alcohol498-00-055 % similar Paradol27113-22-054 % similar Dihydroconiferyl alcohol2305-13-753 % similar Nonivamide2444-46-453 % similar Homovanillyl alcohol2380-78-152 % similar

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

Same formula

4-[[2-(1-Methylethoxy)ethoxy]methyl]phenol177034-57-0 2-Octenylsuccinic anhydride42482-06-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook