Nickel(2+);bis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
Basic information
- CAS
14481-08-4- Standard SMILES
CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Ni+2]- InChIKey
PIIJAZNTPALBJL-UHFFFAOYSA-L- Molecular formula
- C22H38NiO4
- Average molar mass
- 425.2 g/mol
- Monoisotopic mass
- 424.212351
Names & identifiers
- Preferred name
- Nickel(2+);bis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
- IUPAC
- nickel(2+);bis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
- English name
- Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)nickel(II)
- Molecular formula
- C22H38NiO4
- Molecular weight
- 425.23
Names & synonyms
14481-08-4C22H38NiO4CID 138991738BIS(2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATO)NICKEL(II)Nickel (2,2,6,6-tetramethyl-3,5-heptanedionate)nickel(2+);2,2,6,6-tetramethylheptane-3,5-dioneni(tmhd)2Nickel bis(dipivaloylmethanate)NICKEL(II) BIS(2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATE)SKL662Ni(thd)2NICKEL TMHD
Show more names
[Nickel(II) thd]-3,5-heptanedionato)nickeLNickel tetramethylheptanedionate(Ni(thd)2)
Database identifiers
- CAS
14481-08-4- PubChem CID
- 78409697
- EC Number
- 624-509-8
Properties
Computed structural properties
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Melting point
- 219 · 219-223 °C(lit.)
- Boiling point
- 90 · 90-110°C/0.1mm
- Flash point
- 90 · 90-110°C/0.1mm subl.
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- crystal
- color
- purple
- Exposure limits
- 10 mg/m3; · NIOSH: IDLH 10 mg/m3; TWA 0.015 mg/m3
- Stability
- hygroscopic
- InChI
- 1S/2C11H20O2.Ni/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7+;
- InChIKey
- PIIJAZNTPALBJL-ORWWTJHYSA-L
- SMILES
- CC(C)(C)C(=O)\C=C(\O[Ni]O\C(=C\C(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H350
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- hs_code
- 2914199090
- risk_code
- 45-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- T,Xi
- safety_code
- 53-36/37-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302+H312+H332-H350
- Hazard Classifications
- Acute Tox. 4 OralCarc. 1B
- Precautionary statements
- P201-P280-P301+P312-P302+P352+P312-P304+P340+P312-P308+P313
Chemistry & industry
Applications
UsesNMR shift reagent, nickel oxide precursor
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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