chempirical

cis-3-Hexenyl isobutyrate

C10H18O2CAS 41519-23-7170.25 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C10H18O2
Molar mass
170.25 g/mol
Exact mass
170.1307 Da
Density
0.8851 g/mL (at 20 °C)
logP
2.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
41519-23-7
SMILES
CC/C=CCCOC(=O)C(C)C
InChIKey
OSMAJVWUIUORGC-WAYWQWQTSA-N
InChI
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-

Weigh it out

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

Names and synonyms

11 names
  • Propanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester
  • Propanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-
  • Propanoic acid, 2-methyl-, (3Z)-3-hexenyl ester
  • ENT 33348
  • cis-3-Hexenyl iso-butyrate
  • (Z)-3-Hexen-1-yl isobutyrate
  • (Z)-3-Hexenyl isobutyrate
  • (3Z)-Hexenyl isobutanoate
  • cis-3-Hexenyl 2-methylpropanoate
  • Verdural
  • Verdural B extra

Work with cis-3-Hexenyl isobutyrate

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 2-methylbutanoate53398-85-969 % similar (Z)-3-Hexenyl lactate61931-81-569 % similar cis-3-Hexenyl isovalerate35154-45-157 % similar Propyl isobutyrate644-49-556 % similar 3-Hexenyl acetate1708-82-356 % similar cis-3-Hexenyl acetate3681-71-856 % similar cis-3-Hexenyl propionate33467-74-254 % similar Butyl isobutyrate97-87-053 % 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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