chempirical

Isobutyl L-(-)-2-chloropropionate

C7H13ClO2CAS 83261-15-8164.63 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEster

Properties

Molecular formula
C7H13ClO2
Molar mass
164.63 g/mol
Exact mass
164.0604 Da
Boiling point
44–45.5 °C (at 4 Torr)
logP
1.81Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
83261-15-8
SMILES
CC(C)COC(=O)[C@H](C)Cl
InChIKey
AEEGJNJYJCGJFZ-LURJTMIESA-N
InChI
InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • Propanoic acid, 2-chloro-, 2-methylpropyl ester, (2S)-
  • Propanoic acid, 2-chloro-, 2-methylpropyl ester, (S)-
  • (S)-Isobutyl 2-chloropropionate
  • Isobutyl L-2-chloropropionate
  • (S)-2-Chloropropionic acid 2-methylpropyl ester
  • (S)-Isobutyl-2-chloropropanoate
  • 2-Methylpropyl (2S)-2-chloropropanoate

Work with Isobutyl L-(-)-2-chloropropionate

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 2-chloropropionate535-13-762 % similar Isobutyl isobutyrate97-85-861 % similar Isobutyl (R)-2-hydroxypropionate61597-96-455 % similar Methyl 2-chloropropionate17639-93-952 % similar Isobutyl chloroformate543-27-152 % similar (-)-Methyl 2-chloropropionate73246-45-452 % similar (+)-Methyl 2-chloropropionate77287-29-752 % similar Diisobutyl carbonate539-92-450 % similar

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

Same formula

5-Chloropentyl acetate20395-28-2 Hexyl chloroformate6092-54-2

Elsewhere

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