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| CAS No.: | 19549-80-5 |
|---|---|
| Name: | 4,6-DIMETHYL-2-HEPTANONE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C9H18O |
| Molecular Weight: | 142.241 |
| Synonyms: | 4,6-Dimethyl-2-heptanone; |
| EINECS: | 243-148-3 |
| Density: | 0.812 g/cm3 |
| Melting Point: | -46oC |
| Boiling Point: | 170.3 °C at 760 mmHg |
| Flash Point: | 44.7 °C |
| Solubility: | 0.05 g/100 ml water |
| Appearance: | clear to slight yellow Clear liquid |
| PSA: | 17.07000 |
| LogP: | 2.64770 |
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Specification
The 2-Heptanone,4,6-dimethyl-, with the CAS registry number 19547-00-3, is also known as 4,6-Dimethyl-2-heptanone. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS registry number is 243-148-3. This chemical's molecular formula is C9H18O and molecular weight is 142.2386. What's more, its systematic name and its IUPAC name are the same which is called 4,6-Dimethylheptan-2-one. It is clear to slight yellow clear liquid.
Physical properties about 2-Heptanone,4,6-dimethyl-,: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.2; (6)ACD/BCF (pH 7.4): 62.2; (7)ACD/KOC (pH 5.5): 669.27; (8)ACD/KOC (pH 7.4): 669.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 43.69 cm3; (15)Molar Volume: 174.9 cm3; (16)Surface Tension: 24.6 dyne/cm; (17)Density: 0.812 g/cm3; (18)Flash Point: 44.7 °C; (19)Enthalpy of Vaporization: 40.67 kJ/mol; (20)Boiling Point: 170.3 °C at 760 mmHg; (21)Vapour Pressure: 1.48 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CC(C)CC(C)C
(2) InChI: InChI=1/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3
(3) InChIKey: YXFDTUKUWNQPFV-UHFFFAOYAP