chempirical

cis-3-Hexenyl salicylate

C13H16O3CAS 65405-77-8220.27 g/mol

Open in Covalent MOL file
OOHO
AlkeneEsterPhenol

Properties

Molecular formula
C13H16O3
Molar mass
220.27 g/mol
Exact mass
220.1099 Da
logP
2.91Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
65405-77-8
SMILES
CC/C=CCCOC(=O)c1ccccc1O
InChIKey
IEPWIPZLLIOZLU-ARJAWSKDSA-N
InChI
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester
  • Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-
  • Benzoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester
  • (3Z)-Hexenyl salicylate
  • cis-3-Hexen-1-yl salicylate

Work with cis-3-Hexenyl salicylate

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

cis-3-Hexenyl anthranilate65405-76-768 % similar Propyl salicylate607-90-966 % similar cis-3-Hexenyl benzoate25152-85-664 % similar Butyl salicylate2052-14-463 % similar Amyl salicylate2050-08-061 % similar Ethyl salicylate118-61-661 % similar Hexyl salicylate6259-76-360 % similar n-Octyl salicylate6969-49-960 % similar

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

Same formula

Alpha-Cyclopentylmandelic acid427-49-6 Ethyl alpha-benzylacetoacetate620-79-1 3-Cyclopentyloxy-4-methoxybenzaldehyde67387-76-2 ζ-Oxobenzeneheptanoic acid7472-43-7 1,1-Dimethylethyl 4-ethenylphenyl carbonate87188-51-0

Elsewhere

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