chempirical

trans-2-Hexenyl butyrate

C10H18O2CAS 53398-83-7170.25 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C10H18O2
Molar mass
170.25 g/mol
Exact mass
170.1307 Da
Boiling point
120 °C (at 10 Torr)
logP
2.69Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
53398-83-7
SMILES
CCC/C=C/COC(=O)CCC
InChIKey
PCGACKLJNBBQGM-VOTSOKGWSA-N
InChI
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

Weigh it out

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

Names and synonyms

7 names
  • Butanoic acid, (2E)-2-hexen-1-yl ester
  • Butanoic acid, 2-hexenyl ester, (E)-
  • Butanoic acid, (2E)-2-hexenyl ester
  • trans-2-Hexenyl butanoate
  • (E)-2-Hexenyl butanoate
  • (E)-2-Hexenyl butyrate
  • (E)-Hex-2-en-1-yl butyrate

Work with trans-2-Hexenyl butyrate

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

1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-585 % similar (E)-2-Hexenyl hexanoate53398-86-077 % similar Allyl butyrate2051-78-759 % similar trans-2-Hexenyl acetate2497-18-959 % similar Cinnamyl butyrate103-61-755 % similar Ethyl butyrate105-54-453 % similar Propyl butyrate105-66-853 % similar Geranyl butyrate106-29-651 % similar

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

Same formula

Methyl 2-nonenoate111-79-5 Linalool oxide1365-19-1 Hexyl methacrylate142-09-6 Allyl heptanoate142-19-8 9-Decenoic acid14436-32-9 Cyclohexyl butyrate1551-44-6 cis-3-Hexenyl butanoate16491-36-4 (+)-Pinanediol18680-27-8

Elsewhere

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