2,2-Dimethyl-3-pentanone
Basic information
- CAS
564-04-5- Standard SMILES
CCC(=O)C(C)(C)C- InChIKey
VLNUTKMHYLQCQB-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Names & identifiers
- Preferred name
- 2,2-Dimethyl-3-pentanone
- IUPAC
- 2,2-dimethylpentan-3-one
- English name
- 2,2-Dimethyl-3-pentanone
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
2,2-Dimethyl-3-pentanoneEthyl tert-butyl ketone3-Pentanone, 2,2-dimethyl-tert-Butyl ethyl ketoneDTXSID10204971NSC 244941RefChem:81061DTXCID40127462633-483-7VLNUTKMHYLQCQB-UHFFFAOYSA-N2,2-Dimethylpentan-3-one564-04-5
Show more names
3-Pentanone,2,2-dimethyl-2,2-Dimethyl-3-oxopentane, Ethyl tert-butyl ketone
MFCD000399184,4-dimethyl-3-pentanoneB3VJP6F44ANSC-244941Tert-butylethylketonet-Butyl ethyl ketone1-tert-Butylpropanone3-Pentanone,2-dimethyl-
Database identifiers
- CAS
564-04-5- PubChem CID
- 136363
- DTXSID
DTXSID10204971- UNII
- B3VJP6F44A
- EC Number
- 633-483-7
- Nikkaji
- J124.006D
Properties
Computed structural properties
- XLogP
- 1.8
- 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
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- -45 °C · -45°C
- Boiling point
- 124.85 °C · 124.85°C
- Density
- 0.808 · 0.808
- refractive index
- 1.4028 · 1.4028
- storage temp.
- 2 · 2-8°C
- form
- liquid
- color
- Clear, almost colourless
- Henry's Law Constant
- 3.6 · 3.6×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- FDA UNII
- 3 VJP6F44A · B3VJP6F44A
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 280 · P280-P260-P271
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
Warning
H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2A (97.6%)
Safety data
- hs_code
- 2914199090
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
- Precautionary statements
- P280-P260-P271
Chemistry & industry
Applications
Uses2,2-DIMETHYL-3-PENTANONE is used as key intermediate in the synthesis of the antiviral drug (enzyme inhibitor) BILD-1633-SE.
Suppliers
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Related reactions
25 records
Compound notes
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