chempirical

Manzanate

C8H16O2CAS 39255-32-8144.21 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C8H16O2
Molar mass
144.21 g/mol
Exact mass
144.1150 Da
Boiling point
153.5–154 °C (at 758 Torr)
logP
1.99Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
39255-32-8
SMILES
CCCC(C)C(=O)OCC
InChIKey
HZPKNSYIDSNZKW-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Pentanoic acid, 2-methyl-, ethyl ester
  • Ethyl α-methylvalerate
  • Ethyl 2-methylpentanoate
  • Ethyl 2-methylvalerate
  • Applinate

Work with Manzanate

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

Propylmalonic acid diethyl ester2163-48-666 % similar Ethyl 2-methylbutanoate7452-79-166 % similar Methyl 2-methylpentanoate2177-77-763 % similar 1,3-Diethyl 2-(1-methylbutyl)propanedioate117-47-563 % similar Ethyl α-bromovalerate615-83-859 % similar 1,3-Diethyl 2-butylpropanedioate133-08-456 % similar Diethyl isoamylmalonate5398-08-356 % similar Ethyl 2-methyl-4-pentenoate53399-81-856 % similar

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

Same formula

2-Ethylbutyl acetate10031-87-5 Cyclohexanedimethanol105-08-8 Isoamyl propionate105-68-0 1,1-Diethoxy-2-butene10602-34-3 Methyl heptanoate106-73-0 4-Methyl-2-pentyl acetate108-84-9 Butyl butyrate109-21-7 2-Methylheptanoic acid1188-02-9

Elsewhere

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