bis(acetyloxy)manganio acetate dihydrate

• ChemBase ID: 150104
• Molecular Formular: C6H13MnO8
• Molecular Mass: 268.100669
• Monoisotopic Mass: 267.99908748
• SMILES: CC(=O)O[Mn](OC(=O)C)OC(=O)C.O.O
• Canonical SMILES: CC(=O)O[Mn](OC(=O)C)OC(=O)C.O.O
• InChI: InChI=1S/3C2H4O2.Mn.2H2O/c3*1-2(3)4;;;/h3*1H3,(H,3,4);;2*1H2/q;;;+3;;/p-3
• InChIKey: ONJSLAKTVIZUQS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acetyloxy)manganio acetate dihydrate
• IUPAC Traditional name: bis(acetyloxy)manganio acetate dihydrate
• Synonyms: TriacetoxyManganese dihydrate; Manganese(III) acetate dihydrate; 醋酸锰(III) 二水合物

Database IDs

• CAS Number: 19513-05-4
• EC Number: 213-602-5
• MDL Number: MFCD00150022
• Beilstein Number: 3732626
• PubChem SID: 162244266; 24852919
• PubChem CID: 10945428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9201
• LogD (pH = 7.4): -0.9201
• Log P: -0.9201
• Molar Refractivity: 35.1483 cm^3
• Polarizability: 17.86288 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3COO)3Mn · 2H2O

DETAILS

Sigma Aldrich - 215880

Application
Mild and selective oxidizing agent. Catalyzes allylic oxidation of a variety of alkenes in the presence of tert-butylhydroperoxide.1 Reagent used for radical cyclizations2 and α-keto-acetoxylation.3
Packaging
25, 100 g in poly bottle
5 g in glass bottle
Physical form
Crystallographic evidence suggests this material is an oxo-centered triangle of Mn(III) with bridging acetates having the molecular formula: Mn3O(OAc)9 · 6H2O.4