chempirical

(E)-2-Hexenyl hexanoate

C12H22O2CAS 53398-86-0198.31 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C12H22O2
Molar mass
198.31 g/mol
Exact mass
198.1620 Da
logP
3.47Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
53398-86-0
SMILES
CCC/C=C/COC(=O)CCCCC
InChIKey
UQPLEMTXCSYMEK-VQHVLOKHSA-N
InChI
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

Weigh it out

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

Names and synonyms

6 names
  • Hexanoic acid, (2E)-2-hexen-1-yl ester
  • Hexanoic acid, 2-hexenyl ester, (E)-
  • Hexanoic acid, (2E)-2-hexenyl ester
  • trans-2-Hexenyl hexanoate
  • (2E)-2-Hexenyl hexanoate
  • (E)-Hex-2-en-1-yl hexanoate

Work with (E)-2-Hexenyl hexanoate

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

trans-2-Hexenyl butyrate53398-83-777 % similar Ethyl oleate111-62-666 % similar Butyl oleate142-77-866 % similar Decyl oleate3687-46-566 % similar 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-565 % similar Allyl hexanoate123-68-263 % similar (Z)-3-Hexenyl hexanoate31501-11-862 % similar Oleic anhydride24909-72-662 % similar

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

Same formula

Methyl 10-undecenoate111-81-9 4,7-Dimethyl-5-decyn-4,7-diol126-87-4 Citronellyl acetate150-84-5 Menthyl acetate16409-45-3 ε-Dodecalactone16429-21-3 1-Octen-3-yl butyrate16491-54-6 [1,1′-Bicyclohexyl]-4,4′-diol20601-38-1 γ-Dodecalactone2305-05-7

Elsewhere

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