3-(Methylthio)propyl acetate

C6H12O2SCAS 16630-55-0148.22 g/mol

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EsterSulfide

Properties

Molecular formula
C6H12O2S
Molar mass
148.22 g/mol
Exact mass
148.0558 Da
Density
1.041 g/mL (at 20 °C)
Boiling point
96 °C (at 14 Torr)
logP
1.30Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 117 ECHA notifiers. Aggregated from 117 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
16630-55-0
SMILES
CSCCCOC(C)=O
InChIKey
LPZQTNIAYMRVMF-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
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), 2.52 (t, J = 7.0 Hz, 2H), 2.10 (s, 3H), 2.07 (quint, J = 7.0 Hz, 2H), 2.05 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 66.9, 31.6, 30.2, 20.3, 15.5.
[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.

Weigh it out

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

Names and synonyms

5 names
  • 1-Propanol, 3-(methylthio)-, 1-acetate
  • 1-Propanol, 3-(methylthio)-, acetate
  • Acetic acid 3-(methylthio)propyl ester
  • 3-Acetoxypropyl methyl sulfide
  • Methionyl acetate

Work with 3-(Methylthio)propyl acetate

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

1,3-Diacetoxypropane628-66-064 % similar Butylene glycol diacetate628-67-164 % similar Hexylene glycol diacetate6222-17-962 % similar 1,5-Diacetoxypentane6963-44-662 % similar Glycol diacetate111-55-756 % similar Butyl acetate123-86-455 % similar 3-Chloropropyl acetate628-09-153 % similar Amyl acetate628-63-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dimethylsulfolane1003-78-7 Butyl thioglycolate10047-28-6 Ethyl 3-(methylthio)propionate13327-56-5 (Methylthio)methyl butanoate74758-93-3

Elsewhere

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