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| CAS No.: | 7424-54-6 |
|---|---|
| Name: | 3,5-Heptanedione |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C7H12O2 |
| Molecular Weight: | 128.171 |
| Synonyms: | Dipropionylmethane;Heptane-3,5-dione; |
| EINECS: | 231-054-5 |
| Density: | 0.926 g/cm3 |
| Melting Point: | 26.25°C (estimate) |
| Boiling Point: | 183.1 °C at 760 mmHg |
| Flash Point: | 63.4 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25 |
| Transport Information: | UN 1224 |
| PSA: | 34.14000 |
| LogP: | 1.33470 |
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Specification
The IUPAC name of 3,5-Heptanedione is heptane-3,5-dione. With the CAS registry number 7424-54-6, it is also named as Dipropionylmethane. The product's categories are Organics; C7 to C8; Carbonyl Compounds; Ketones. Besides, it is clear colorless liquid, which should be sealed in a cool, dry place. In addition, its molecular formula is C7H12O2 and molecular weight is 128.17.
The other characteristics of this product can be summarized as: (1)EINECS: 231-054-5; (2)ACD/LogP: 1.40; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.4; (5)ACD/LogD (pH 7.4): 1.4; (6)ACD/BCF (pH 5.5): 6.84; (7)ACD/BCF (pH 7.4): 6.76; (8)ACD/KOC (pH 5.5): 137.87; (9)ACD/KOC (pH 7.4): 136.26; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 34.53 cm3; (15)Molar Volume: 138.3 cm3; (16)Surface Tension: 28.9 dyne/cm; (17)Density: 0.926 g/cm3; (18)Flash Point: 63.4 °C; (19)Enthalpy of Vaporization: 41.94 kJ/mol; (20)Boiling Point: 183.1 °C at 760 mmHg; (21)Vapour Pressure: 0.783 mmHg at 25 °C.
Preparation of 3,5-Heptanedione: this chemical can be prepared by 4-diazo-5-hydroxy-3-heptanone.
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This reaction needs tetrahydrofuran and H2O by irradiation. The yield is 61 %.
Uses of 3,5-Heptanedione: it can react with 1H-[1,2,4]triazol-3-ylamine to get 5,7-diethyl-[1,2,4]triazolo[1,5-α]pyrimidine.
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This reaction needs piperidine and ethanol by heating for 20 hours. The yield is 57 %.
When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. Please do not breathe vapour. And you should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCC(=O)CC(=O)CC
(2)InChI: InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3
(3)InChIKey: DGCTVLNZTFDPDJ-UHFFFAOYSA-N