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| CAS No.: | 3299-38-5 |
|---|---|
| Name: | 1-DIETHYLAMINO-3-BUTANONE |
| Article Data: | 29 |
| Molecular Structure: | |
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|
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| Formula: | C8H17NO |
| Molecular Weight: | 143.229 |
| Synonyms: | NSC 28042;4-(N,N-Diethylamino)butan-2-one;4-(Diethylamino)-2-butanone;1-(Diethylamino)-3-butanone; |
| EINECS: | 221-970-3 |
| Density: | 0.868 g/cm3 |
| Boiling Point: | 188.7 °C at 760 mmHg |
| Flash Point: | 43.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36/37/39 |
| PSA: | 20.31000 |
| LogP: | 1.30730 |
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Specification
The 4-(Diethylamino)-2-butanone, with the CAS registry number 3299-38-5, is also known as 4-(N,N-Diethylamino)butan-2-one. Its EINECS registry number is 221-970-3. This chemical's molecular formula is C8H17NO and molecular weight is 143.23. Its IUPAC name is called 4-(diethylamino)butan-2-one. This chemical's classification codes are Agricultural Chemical; Experimental Pesticide; Unspecified / Unclassified Pesticide. The product should be sealed and stored in cool, dry place.
Physical properties of 4-(Diethylamino)-2-butanone: (1)ACD/LogP: 1.06; (2)ACD/LogD (pH 5.5): -2.01; (3)ACD/LogD (pH 7.4): -1.26; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.432; (11)Molar Refractivity: 42.86 cm3; (12)Molar Volume: 164.9 cm3; (13)Surface Tension: 28.5 dyne/cm; (14)Density: 0.868 g/cm3; (15)Flash Point: 43.3 °C; (16)Enthalpy of Vaporization: 42.49 kJ/mol; (17)Boiling Point: 188.7 °C at 760 mmHg; (18)Vapour Pressure: 0.591 mmHg at 25°C.
Preparation: this chemical can be prepared by but-3-en-2-one and diethylamine. This reaction will need reagent acetic acid.
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Uses of 4-(Diethylamino)-2-butanone: it can be used to produce 1,3,5-triacetyl-benzene by heating. This reaction will need reagent PdCl2(CH3CN)2 and solvent acetonitrile. The yield is about 32%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)CCC(=O)C
(2)InChI: InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3
(3)InChIKey: XLEOCTUCGZANAC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source rat LDLo oral 500mg/kg (500mg/kg) National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 12, 1953.