(Methylthio)methyl butanoate

C₆H₁₂O₂SCAS 74758-93-3148.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₂O₂S
Molar mass: 148.22 g/mol
Exact mass: 148.0558 Da
Density: 0.943–0.948 g/mL
logP: 1.65Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed> 99.9% of notifiers

Aggregated from 1,378 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

74758-93-3

SMILES

CCCC(=O)OCSC

InChIKey

PGAUNUCMBMQPFT-UHFFFAOYSA-N

InChI

InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/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 5.08 (s, 2H), 2.32 (t, J = 7.0 Hz, 2H), 2.10 (s, 3H), 1.52 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 70.4, 38.8, 17.9, 17.7, 13.4.

[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

3 names

Methylthiomethyl butyrate
Butanoic acid, (methylthio)methyl ester
(Methylsulfanyl)methyl butanoate

Work with (Methylthio)methyl butanoate

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 butyrate105-54-457 % similar Propyl butyrate105-66-857 % similar Butyl butyrate109-21-753 % similar 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-553 % similar Chloromethyl butanoate33657-49-753 % similar Butyric anhydride106-31-052 % similar Isobutyl butyrate539-90-252 % similar Pentyl butyrate540-18-152 % 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 3-(Methylthio)propyl acetate16630-55-0

Elsewhere

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