chempirical

2,4-Hexadienyl acetate

C8H12O2CAS 1516-17-2140.18 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C8H12O2
Molar mass
140.18 g/mol
Exact mass
140.0837 Da
Density
0.9106 g/mL (at 20 °C)
Boiling point
94–95 °C (at 31 Torr)
logP
1.68Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
1516-17-2
SMILES
CC=CC=CCOC(C)=O
InChIKey
PXVKYPFROMBALG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • 2,4-Hexadien-1-ol, 1-acetate
  • 2,4-Hexadien-1-ol, acetate
  • 1-Acetoxy-2,4-hexadiene
  • 2,4-Hexadien-1-yl acetate

Work with 2,4-Hexadienyl acetate

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-1,4-Diacetoxy-2-butene25260-60-068 % similar trans-2-Hexenyl acetate2497-18-953 % similar Prenyl acetate1191-16-850 % similar Allyl acetate591-87-750 % similar Cinnamyl acetate103-54-847 % similar Glycol diacetate111-55-744 % similar 4-(Acetyloxy)-2-methyl-2-butenal14918-80-044 % similar 1-(Acetyloxy)-2-propanone592-20-143 % similar

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

Same formula

Vinylcyclohexene dioxide106-87-6 Dimedone126-81-8 1-Cyclohexenyl acetate1424-22-2 1-Cyclohexene-1-acetic acid18294-87-6 Methyl 1-cyclohexene-1-carboxylate18448-47-0 Ethyl cyclopent-3-enecarboxylate21622-01-5 Ethyl sorbate2396-84-1 3-Ethoxy-2-cyclohexen-1-one5323-87-5

Elsewhere

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