Basic information
- CAS
590-50-1- Standard SMILES
CC(=O)CC(C)(C)C- InChIKey
AZASWMGVGQEVCS-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Names & identifiers
- Preferred name
- 4,4-Dimethyl-2-pentanone
- IUPAC
- 4,4-dimethylpentan-2-one
- English name
- 4,4-Dimethyl-2-pentanone
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
4,4-Dimethyl-2-pentanone590-50-14,4-DIMETHYLPENTAN-2-ONE2-Pentanone, 4,4-dimethyl-Methyl neopentyl ketoneNeopentyl methyl ketoneMethyl neoamyl ketone4,4-dimethyl-pentan-2-oneNSC-944neo-C5H11COCH3MFCD00008854SCHEMBL104505
Show more names
Methylneoamylketone4,4-dimethyl-2-pentylone2-Pentanone,4,4-dimethyl-DIMETHYL-2-PENTANONE, 4,4-
UNII-WT892W449LNSC944WT892W449L4,4-Dimethyl-2-pentanone, 99%CS-0264549EINECS 209-685-2FT-0632456A832134
Database identifiers
- CAS
590-50-1- PubChem CID
- 11546
- DTXSID
DTXSID4073914- UNII
- WT892W449L
- EC Number
- 209-685-2
- Nikkaji
- J110.462D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 87.1
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesChemical shift
Physical DescriptionClear colorless liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- -64 °C · -64°C
- Boiling point
- 125 · 125-130 °C (lit.)
- Density
- 0.809 g/mL · 0.809 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.404(lit.)
- Flash point
- 66 °F · 66 °F
- storage temp.
- Store at room temperature, keep dry and cool
- form
- Liquid
- color
- Clear colorless to light yellow
- Henry's Law Constant
- 3.6 · 3.6×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- InChI
- 1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryMay cause irritation; May cause CNS depression; [Acros Organics MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1224 3/PG 2
- hs_code
- 2914390090
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- hazard_note
- Irritant
- safety_code
- 16-29-33
- hazard_class
- 3.1
Chemistry & industry
Applications
Uses4,4-Dimethyl-2-pentanone is used in the synthesis of 1,2-Dihydro-2-oxo-6-(2,2-dimethylpropyl)-3-pyridinecarboxylic acid derivatives as oral hypoglycemic agents.
General Description4,4-Dimethyl-2-pentanone was used as starting reagent in the synthesis of 3,4,4,5-tetramethyl-3-hexanol. It was used in the gas-phase reactions of OH radicals with 2,2,4-trimethylpentane.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers46 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Career Henan Chemica Co
Related reactions
3 records
Compound notes
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