Sodium 2-methylbutan-2-olate
C5H11NaO, 110.132 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₅H₁₁NaO
- Molecular weight
- 110.132 g/mol
- Exact mass
- 110.070759 g/mol
- IUPAC name
- sodium 2-methylbutan-2-olate
- CCC(C)(C)[O-].[Na+]
- InChI=1S/C5H11O.Na/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1
- CGRKYEALWSRNJS-UHFFFAOYSA-N
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 110.13 g/mol
- Exact mass
- 110.07075925 Da
- Polar surface area
- 23.1 Ų
- Complexity
- 43
- H-bond donors
- 0
- H-bond acceptors
- 1
- logP
- -2.4607
- Topological polar surface area
- 23.06 Ų
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- Molar refractivity
- 24.37 cm³/mol
- Fraction sp³ carbons
- 1
- QED drug-likeness
- 0.3433
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 7
- Total atoms, hydrogen included
- 18
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 0
- Formal charge
- 0
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
18 documented reactions involve Sodium 2-methylbutan-2-olate, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Other names for it
The systematic name on this record is sodium 2-methylbutan-2-olate.
The sources also call it 2-Butanol, 2-methyl-, sodium salt, UNII-51Z39PY5Z8, 51Z39PY5Z8, EINECS 238-639-4, DTXSID4044583, EC 238-639-4, RefChem:183624, DTXCID2024583, Sodium tert-pentoxide, Sodium tert-Amylate, sodium;2-methylbutan-2-olate.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Sodium 2-methylbutan-2-olate. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
(R)-(-)-1-[(S)-2-(Dicyclohexylphosphino)ferrocenyl]ethyldi-t-butylphosphine;Ferrocene, 1-[(1R)-1-[bis(1,1-dimethylethyl)phosphino]ethyl]-2-(dicyclohexylphosphino)-, (2R)-
C₃₂H₆₂FeP₂, 564.641 g/mol.
1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
C₃₉H₃₂OP₂, 578.632 g/mol.
1,2-Dimethoxyethane
C₄H₁₀O₂, 90.122 g/mol.
(Trifluoromethyl)benzene
C₇H₅F₃, 146.111 g/mol.
(R)-2-chloro-6-methyl-8-phenyl-5,6,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepine
used as a reactant
C₁₄H₁₄ClN₃O, 275.739 g/mol.
1,4-Dioxane
C₄H₈O₂, 88.106 g/mol.
Where these values came from
reference compound database2733478
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.