chempirical

Butyl levulinate

C9H16O3CAS 2052-15-5172.22 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C9H16O3
Molar mass
172.22 g/mol
Exact mass
172.1099 Da
Density
0.9745 g/mL (at 20 °C)
Boiling point
237.5 °C
logP
1.70Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Identifiers

CAS number
2052-15-5
SMILES
CCCCOC(=O)CCC(C)=O
InChIKey
ISBWNEKJSSLXOD-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Pentanoic acid, 4-oxo-, butyl ester
  • Levulinic acid, butyl ester
  • n-Butyl levulinate
  • 4-Ketopentanoic acid butyl ester
  • Butyl 4-oxopentanoate
  • NSC 78451

Work with Butyl levulinate

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

Propyl 4-oxopentanoate645-67-079 % similar Dibutyl succinate141-03-778 % similar Butyl acetoacetate591-60-673 % similar Dibutyl adipate105-99-769 % similar Butyl butyrate109-21-769 % similar Butyl valerate591-68-469 % similar Dibutyl sebacate109-43-367 % similar Dibutyl azelate2917-73-967 % similar

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

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-44-4 Ethyl α-isopropylacetoacetate1522-46-9 Ethyl pivaloylacetate17094-34-7 Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7 trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-0 (Z)-3-Hexenyl lactate61931-81-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook