Butyl thioglycolate

C6H12O2SCAS 10047-28-6148.22 g/mol

Open in Covalent MOL file
OOSH
EsterThiol

Properties

Molecular formula
C6H12O2S
Molar mass
148.22 g/mol
Exact mass
148.0558 Da
Boiling point
63–66 °C (at 2 Torr)
logP
1.26Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number
10047-28-6
SMILES
CCCCOC(=O)CS
InChIKey
SKGVGRLWZVRZDC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.08 (t, J = 7.0 Hz, 2H), 3.36 (d, J = 7.5 Hz, 2H), 1.67 (quint, J = 7.0 Hz, 2H), 1.35 (t, J = 7.5 Hz, 1H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 67.7, 32.1, 29.3, 19.3, 13.7.
[M + H]+
[M + H]+ Calcd for C6H13O2S 149.0631
[M + Na]+
[M + Na]+ Calcd for C6H12NaO2S 171.0450
[M − H]−
[M − H]− Calcd for C6H11O2S 147.0485
Elemental analysis
Anal. Calcd for C6H12O2S: C, 48.62; H, 8.16; S, 21.63.

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Names and synonyms

8 names
  • Acetic acid, 2-mercapto-, butyl ester
  • Acetic acid, mercapto-, butyl ester
  • Butyl 2-mercaptoacetate
  • Thioglycolic acid butyl ester
  • Butyl mercaptoacetate
  • Thioglycolic acid n-butyl ester
  • n-Butyl thioglycolate
  • NSC 65453

Work with Butyl thioglycolate

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

Dibutyl succinate141-03-767 % similar Dibutyl adipate105-99-764 % similar Butyl butyrate109-21-764 % similar Butyl propionate590-01-264 % similar Butyl valerate591-68-464 % similar Glycol dimercaptoacetate123-81-964 % similar Dibutyl sebacate109-43-362 % similar Dibutyl azelate2917-73-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dimethylsulfolane1003-78-7 Ethyl 3-(methylthio)propionate13327-56-5 3-(Methylthio)propyl acetate16630-55-0 (Methylthio)methyl butanoate74758-93-3

Elsewhere

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