2-Ethylhexyl 3-mercaptopropionate

C₁₁H₂₂O₂SCAS 50448-95-8218.35 g/mol

Open in Covalent MOL file

Ester Thiol

Properties

Molecular formula: C₁₁H₂₂O₂S
Molar mass: 218.35 g/mol
Exact mass: 218.1341 Da
Boiling point: 283–284 °C
logP: 3.07Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 8

Hazards

Danger

H302 Harmful if swallowed19% of notifiers
H317 May cause an allergic skin reaction19% of notifiers
H319 Causes serious eye irritation74.6% of notifiers
H331 Toxic if inhaled18.9% of notifiers
H400 Very toxic to aquatic life19% of notifiers
H410 Very toxic to aquatic life with long lasting effects17.5% of notifiers

Aggregated from 599 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

50448-95-8

SMILES

CCCCC(CC)COC(=O)CCS

InChIKey

SUODCTNNAKSRHB-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3

Weigh it out

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

Names and synonyms

8 names

Propanoic acid, 3-mercapto-, 2-ethylhexyl ester
2-Ethylhexyl β-mercaptopropionate
3-Mercaptopropionic acid 2-ethylhexyl ester
β-Mercaptopropionic acid 2-ethylhexyl ester
2-Ethylhexyl 3-mercaptopropanoate
BMPA-2EH
2-Ethylhexyl 3-sulfanylpropanoate
2-Ethylhexyl beta-mercaptopropionate

Work with 2-Ethylhexyl 3-mercaptopropionate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bis(2-ethylhexyl) adipate103-23-179 % similar Dioctyl azelate103-24-277 % similar Dioctyl sebacate122-62-377 % similar Ethylhexyl palmitate29806-73-375 % similar 2-Ethylhexyl thioglycolate7659-86-175 % similar 2-Ethylhexyl cyanoacetate13361-34-761 % similar 2-Ethylhexyl acetate103-09-358 % similar 2-Ethylhexyl peroxydicarbonate16111-62-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

11-Mercaptoundecanoic acid71310-21-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook