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| CAS No.: | 18641-71-9 |
|---|---|
| Name: | 2,4-DIMETHYL-3-HEPTANONE |
| Molecular Structure: | |
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| Formula: | C9H18O |
| Molecular Weight: | 142.241 |
| Synonyms: | 2,4-Dimethyl-3-heptanone; |
| Density: | 0.812g/cm3 |
| Boiling Point: | 170.3 °C at 760 mmHg |
| Flash Point: | 44.7 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 17.07000 |
| LogP: | 2.64770 |
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Specification
The 3-Heptanone,2,4-dimethyl-, with CAS registry number 18641-71-9, has the systematic name of 2,4-dimethylheptan-3-one. Besides this, it is also called 2,4-Dimethyl-3-heptanone. And the chemical formula of this chemical is C9H18O.
Physical properties of 3-Heptanone,2,4-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)Polarizability: 17.32×10-24cm3; (17)Surface Tension: 24.6 dyne/cm; (18)Density: 0.812 g/cm3; (19)Flash Point: 44.7 °C; (20)Enthalpy of Vaporization: 40.67 kJ/mol; (21)Boiling Point: 170.3 °C at 760 mmHg; (22)Vapour Pressure: 1.48 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 3-Heptanone,2,4-dimethyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C)C)C(C)CCC
(2)InChI: InChI=1/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3
(3)InChIKey: MMEXTUAHJZOQKN-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3
(5)Std. InChIKey: MMEXTUAHJZOQKN-UHFFFAOYSA-N