4-Amino-4-methyl-2-pentanone
Basic information
- CAS
625-04-7- Standard SMILES
CC(=O)CC(C)(C)N- InChIKey
CQTRUFMMCCOKTA-UHFFFAOYSA-N- Molecular formula
- C6H13NO
- Average molar mass
- 115.17 g/mol
- Monoisotopic mass
- 115.09971404
Overview
diacetonamine has been reported in Carteriospongia with data available.
Names & identifiers
- Preferred name
- 4-Amino-4-methyl-2-pentanone
- IUPAC
- 4-amino-4-methylpentan-2-one
- English name
- 4-Amino-4-methyl-2-pentanone hydrogenoxalate
- Molecular formula
- C6H13NO
- Molecular weight
- 115.17
Names & synonyms
Diacetonamine625-04-74-Amino-4-methyl-2-pentanone2-Pentanone, 4-amino-4-methyl-WI13YZU3HTDTXSID3060798RefChem:132547DTXCID8043363210-876-84-Amino-4-methylpentan-2-one4-Amino-4-Methylpentan-2-onehydrogenoxalate4-Amino-4-methyl-2-pentanone; (1,1-Dimethyl-2-oxobutyl)amine; 2-Amino-2-methyl-4-pentanone
Show more names
Diacetoneamine4-amino-4-methyl-2-pentanon4-Methyl-4-amino-2-pentanone4-Methyl-4-aminopentane-2-oneDIACETONEAMINE HYDROGEN OXALATE
UNII-WI13YZU3HTEINECS 210-876-8MFCD01326519DIACETONAMINE [MI]Diacetonamine hydrogenoxalateSCHEMBL690783orb1685000SCHEMBL1140241
Database identifiers
- CAS
625-04-7- PubChem CID
- 69361
- DTXSID
DTXSID3060798- UNII
- WI13YZU3HT
- EC Number
- 210-876-8
- Nikkaji
- J6.857H
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 96.7
Physicochemical properties
- Melting point
- 125 · 125-130 °C (dec.)(lit.)
- Boiling point
- 0.2 · bp0.2 25°
- Density
- 0.9837 · 0.9837 (rough estimate)
- refractive index
- 1.423 · 1.4230 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 8.84 · 8.84±0.25(Predicted)
- form
- solid
- Merck
- 13 · 13,2981
- InChI
- 1S/C6H13NO.C2H2O4/c1-5(8)4-6(2,3)7;3-1(4)2(5)6/h4,7H2,1-3H3;(H,3,4)(H,5,6)
- InChIKey
- CQTRUFMMCCOKTA-UHFFFAOYSA-N
- SMILES
- OC(=O)C(O)=O.CC(=O)CC(C)(C)N
- FDA UNII
- 13 YZU3HT · WI13YZU3HT
- EPA Substance Registry System
- 2 · 2-Pentanone, 4-amino-4-methyl- (625-04-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- WGK Germany
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
- wgk
- 3
- tsca
- TSCA listed
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Pentanone, 4-amino-4-methyl-: ACTIVE
Applications
UsesUsed as organic intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
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Compound notes
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