4-Mercapto-4-methyl-2-pentanone

C₆H₁₂OSCAS 19872-52-7132.22 g/mol

Open in Covalent MOL file

Ketone Thiol

Properties

Molecular formula: C₆H₁₂OS
Molar mass: 132.22 g/mol
Exact mass: 132.0609 Da
Density: 1.032–1.037 g/mL
Boiling point: 55 °C (at 12 Torr)
logP: 1.67Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor28.8% of notifiers
H315 Causes skin irritation24.5% of notifiers
H319 Causes serious eye irritation27.6% of notifiers
H335 May cause respiratory irritation27% of notifiers

Aggregated from 163 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

19872-52-7

SMILES

CC(=O)CC(C)(C)S

InChIKey

QRNZMFDCKKEPSX-UHFFFAOYSA-N

InChI

InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

Weigh it out

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

Names and synonyms

6 names

2-Pentanone, 4-mercapto-4-methyl-
4-Methyl-4-mercapto-2-pentanone
2-Mercapto-2-methylpentan-4-one
4-Methyl-4-sulfanylpentan-2-one
4MMP
4-Sulfanyl-4-methylpentan-2-one

Work with 4-Mercapto-4-methyl-2-pentanone

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

4,4-Dimethyl-2-pentanone590-50-154 % similar 4-(Methylthio)-4-methyl-2-pentanone23550-40-550 % similar 2-Methyl-2-pentanol-4-one123-42-248 % similar 4-Amino-4-methyl-2-pentanone625-04-748 % similar 4,4,4-Trifluorobutan-2-one2366-70-346 % similar 4-Methoxy-4-methyl-2-pentanone107-70-045 % similar 1,1-Dimethyl-3-oxobutylammonium hydrogen oxalate625-03-639 % similar Hexane-2,5-dione110-13-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Mercapto-2-methylpentanal227456-28-2 S-Methyl 3-methylbutanethioate23747-45-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia