2,2,6,6-Tetramethyl-3,5-heptanedione
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Basic information
- CAS
1118-71-4- Standard SMILES
CC(C)(C)C(=O)CC(=O)C(C)(C)C- InChIKey
YRAJNWYBUCUFBD-UHFFFAOYSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Names & identifiers
- Preferred name
- 2,2,6,6-Tetramethyl-3,5-heptanedione
- IUPAC
- 2,2,6,6-tetramethylheptane-3,5-dione
- English name
- 2,2,6,6-Tetramethyl-3,5-heptanedione
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
1118-71-4Dipivaloylmethane2,2,6,6-Tetramethyl-3,5-heptanedione3,5-Heptanedione, 2,2,6,6-tetramethyl-DTXSID7049396R8UI909HOYNSC-1742962,2,6,6,-tetramethyl-3,5-heptanedioneDTXCID4029355RefChem:134758214-268-32,2,6,6-Tetramethylheptane-3,5-dione
Show more names
2,2,6,6-Tetramethyl heptanedione2,2,6,6-Tetramethyl-3,5-heptadionebutan-1-ol,propan-2-ol,titaniumdpm-h5-heptanedione6-Tetramethyl-3
MFCD000088482,2,6,6-tetramethyl-heptane-3,5-dioneUNII-R8UI909HOY1,3-Di-tert-butyl-1,3-propanedione; Dipivaloylmethane; NSC 174296dipivaloyl methaneEINECS 214-268-3TMHDNSC 174296
Database identifiers
- CAS
1118-71-4- PubChem CID
- 70700
- DTXSID
DTXSID7049396- ChEMBL
CHEMBL3186481- UNII
- R8UI909HOY
- EC Number
- 214-268-3
- Nikkaji
- J4.487C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 19 °C · 19 °C
- Boiling point
- 80 °C/12 · 80 °C/12 mmHg
- Density
- 0.9 · 0.90
- refractive index
- 1.46 · 1.46
- Flash point
- 67 °C · 67 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Difficult to mix.
- pka
- 11.6 · 11.60±0.10(Predicted)
- form
- clear liquid
- Specific Gravity
- 0.883 · 0.883
- color
- Colorless to Light yellow
- BRN
- 1447269 · 1447269
- InChI
- 1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
- InChIKey
- YRAJNWYBUCUFBD-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)CC(=O)C(C)(C)C
- LogP
- 2.818 · 2.818 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 / PGIII
- hs_code
- 2914190090
- risk_code
- 22-40-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36-26-22
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H302
- Precautionary statements
- P210e-P264-P280a-P301+P312a-P501a-P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Applications
Usessuzuki reaction
Uses2,2,6,6-tetramethyl-3,5-heptanedione was used in the synthesis of α-aryl-β-diketones1 and dicyanamidobenzene-bridge diruthenium complex.
Uses2,2,6,6-Tetramethyl-3,5-heptanedione is a beta diketone with antibacterial activity.
General DescriptionAcylation, a replacement to silylation, allows the conversion of compounds that consist of active hydrogens (-OH, -SH and -NH) into esters, thioesters, and amides via the action of a carboxylic acid or derivative. The carbonyl group adjacent to the halogenated carbons is known to improve the electron capture detector (ECD) response. Acylation has several advantages:It enhances the stability of compounds by protecting unstable groups.It may confer volatility on substances like carbohydrates or amino acids, that have several polar groups that they are non-volatile and usually decompose on heating.It facilitates the separations not possible with underivatized compounds.Compounds are detectable at very low levels with an ECD.2,2,6,6-Tetramethyl-3,5-heptanedione is a reagent used to form fragmentation-directing derivatives for GC/MS analysis.
Upstream & downstream products
Upstream raw materials
Related reactions
350 records
Compound notes
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