chempirical

Allyl butyrate

C7H12O2CAS 2051-78-7128.17 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C7H12O2
Molar mass
128.17 g/mol
Exact mass
128.0837 Da
Density
0.894 g/mL (at 25 °C)
Melting point
−80 °C
Boiling point
142 °C
logP
1.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
2051-78-7
SMILES
C=CCOC(=O)CCC
InChIKey
RMZIOVJHUJAAEY-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Butanoic acid, 2-propen-1-yl ester
  • Butyric acid, allyl ester
  • Butanoic acid, 2-propenyl ester
  • 2-Propenyl butanoate
  • NSC 18600
  • Allyl butanoate

Work with Allyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Allyl hexanoate123-68-277 % similar Allyl heptanoate142-19-874 % similar 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-568 % similar 1,6-Di-2-propen-1-yl hexanedioate2998-04-168 % similar Allyl propionate2408-20-066 % similar trans-2-Hexenyl butyrate53398-83-759 % similar Ethyl butyrate105-54-455 % similar Propyl butyrate105-66-855 % similar

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

Same formula

3,3-Diethoxy-1-propyne10160-87-9 2-Ethoxy-3,4-dihydro-2H-pyran103-75-3 γ-Heptalactone105-21-5 Isobutyl acrylate106-63-8 6-Heptenoic acid1119-60-4 Cyclopentaneacetic acid1123-00-8 Prenyl acetate1191-16-8 2,2-Dimethyltetrahydropyran-4-one1194-16-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook