chempirical

1-Octen-3-yl butyrate

C12H22O2CAS 16491-54-6198.31 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C12H22O2
Molar mass
198.31 g/mol
Exact mass
198.1620 Da
Boiling point
111 °C (at 20 Torr)
logP
3.46Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8

Identifiers

CAS number
16491-54-6
SMILES
C=CC(CCCCC)OC(=O)CCC
InChIKey
LZWFXVJBIZIHCH-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • Butanoic acid, 1-ethenylhexyl ester
  • Butyric acid, 1-pentylallyl ester
  • 1-Octen-3-ol, butyrate
  • 1-Pentylallyl butyrate

Work with 1-Octen-3-yl 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-Octen-3-yl acetate2442-10-668 % similar Cyclohexyl butyrate1551-44-656 % similar Gamma-nonalactone104-61-054 % similar δ-Decalactone705-86-254 % similar γ-Undecalactone104-67-653 % similar δ-Tetradecalactone2721-22-453 % similar Gamma-decalactone706-14-953 % similar δ-Undecalactone710-04-353 % 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 [1,1′-Bicyclohexyl]-4,4′-diol20601-38-1 γ-Dodecalactone2305-05-7 Menthyl acetate2623-23-6

Elsewhere

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