chempirical

Methyl (E)-2-octenoate

C9H16O2CAS 7367-81-9156.22 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C9H16O2
Molar mass
156.22 g/mol
Exact mass
156.1150 Da
Density
0.901 g/mL (at 20 °C)
Boiling point
77 °C (at 12 Torr)
logP
2.30Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
7367-81-9
SMILES
CCCCC/C=C/C(=O)OC
InChIKey
CJBQSBZJDJHMLF-BQYQJAHWSA-N
InChI
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+

Weigh it out

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

Names and synonyms

4 names
  • 2-Octenoic acid, methyl ester, (2E)-
  • 2-Octenoic acid, methyl ester, (E)-
  • Methyl trans-2-octenoate
  • (E)-Methyl oct-2-enoate

Work with Methyl (E)-2-octenoate

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

Methyl 2-nonenoate111-79-596 % similar Methyl 2-hexenoate2396-77-276 % similar Ethyl (E)-2-octenoate7367-82-067 % similar Ethyl trans-2-decenoate7367-88-665 % similar trans-2-Octenoic acid1871-67-658 % similar Methyl oleate112-62-957 % similar Methyl palmitoleate1120-25-857 % similar Methyl erucate1120-34-957 % similar

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

Same formula

Gamma-nonalactone104-61-0 2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one1197-66-6 Allyl hexanoate123-68-2 Olean180-84-7 2,6-Dimethyl-3,5-heptanedione18362-64-6 Hexyl acrylate2499-95-8 4-Hydroxynonenal29343-52-0 Ethyl cyclohexanecarboxylate3289-28-9

Elsewhere

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