chempirical

Ethyl 3-methylpentanoate

C8H16O2CAS 5870-68-8144.21 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C8H16O2
Molar mass
144.21 g/mol
Exact mass
144.1150 Da
Density
0.863 g/mL (at 20 °C)
Boiling point
210–211 °C (at 762 Torr)
logP
1.99Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
5870-68-8
SMILES
CCOC(=O)CC(C)CC
InChIKey
TXAWGHYFBQBVNK-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Pentanoic acid, 3-methyl-, ethyl ester
  • Valeric acid, 3-methyl-, ethyl ester
  • Ethyl β-methylvalerate
  • Ethyl 3-methylvalerate
  • 3-Methylvaleric acid ethyl ester

Work with Ethyl 3-methylpentanoate

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

Ethyl isovalerate108-64-562 % similar Ethyl 3-hydroxybutyrate35608-64-156 % similar Ethyl 3-hydroxybutyrate5405-41-456 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-456 % similar Diethyl 3-hydroxyglutarate32328-03-355 % similar Ethyl (2S)-2-oxiraneacetate112083-63-353 % similar Triethyl 1,1,2-ethanetricarboxylate7459-46-353 % similar (3S)-3-Methylpentanoic acid1730-92-352 % 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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