chempirical

cis-3-Hexenyl benzoate

C13H16O2CAS 25152-85-6204.27 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C13H16O2
Molar mass
204.27 g/mol
Exact mass
204.1150 Da
logP
3.20Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
25152-85-6
SMILES
CC/C=CCCOC(=O)c1ccccc1
InChIKey
BCOXBEHFBZOJJZ-ARJAWSKDSA-N
InChI
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-

Weigh it out

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

Names and synonyms

9 names
  • 3-Hexen-1-ol, 1-benzoate, (3Z)-
  • 3-Hexen-1-ol, benzoate, (Z)-
  • 3-Hexen-1-ol, benzoate, (3Z)-
  • (Z)-3-Hexenyl benzoate
  • (Z)-3-Hexen-1-yl benzoate
  • Benzoic acid-cis-3-hexene ester
  • Leaf benzoate
  • (3Z)-Hexenyl benzoate
  • (Z)-Hex-3-en-1-yl benzoate

Work with cis-3-Hexenyl benzoate

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 anthranilate65405-76-764 % similar cis-3-Hexenyl salicylate65405-77-864 % similar Propyl benzoate2315-68-661 % similar cis-3-Hexenyl phenylacetate42436-07-761 % similar Butyl benzoate136-60-758 % similar Pentyl benzoate2049-96-956 % similar Di-O-benzoyldiethylene glycol120-55-856 % similar Ethyl benzoate93-89-056 % similar

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

Same formula

Cinnamyl isobutyrate103-59-3 Cinnamyl butyrate103-61-7 (1S,2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene110567-21-0 1-Phenylcyclohexanecarboxylic acid1135-67-7 4-tert-Butylcinnamic acid1208-65-7 Isobutyl cinnamate122-67-8 Ethenyl 4-(1,1-dimethylethyl)benzoate15484-80-7 2-(3-Methoxyphenyl)cyclohexanone15547-89-4

Elsewhere

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