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| CAS No.: | 997-69-3 |
|---|---|
| Name: | 3-butylheptan-2-one |
| Molecular Structure: | |
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| Formula: | C11H22O |
| Molecular Weight: | 170.295 |
| Synonyms: | 3-butylheptan-2-one; |
| Density: | 0.82 g/cm3 |
| Boiling Point: | 217.7 °C at 760 mmHg |
| Flash Point: | 81.8 °C |
| PSA: | 17.07000 |
| LogP: | 3.57200 |
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Specification
The 2-Heptanone, 3-butyl- is an organic compound with the formula C11H22O. The IUPAC name of this chemical is 3-butylheptan-2-one. With the CAS registry number 997-69-3, it is also named as 3-Butyl-2-heptanone.
Physical properties about 2-Heptanone, 3-butyl- are: (1)ACD/LogP: 3.91; (2)ACD/LogD (pH 5.5): 3.91; (3)ACD/LogD (pH 7.4): 3.91; (4)ACD/BCF (pH 5.5): 551.11; (5)ACD/BCF (pH 7.4): 551.11; (6)ACD/KOC (pH 5.5): 3189.95; (7)ACD/KOC (pH 7.4): 3189.95; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.424; (12)Molar Refractivity: 52.99 cm3; (13)Molar Volume: 207.6 cm3; (14)Polarizability: 21.01×10-24cm3; (15)Surface Tension: 26.7 dyne/cm; (16)Density: 0.82 g/cm3; (17)Flash Point: 81.8 °C; (18)Enthalpy of Vaporization: 45.41 kJ/mol; (19)Boiling Point: 217.7 °C at 760 mmHg; (20)Vapour Pressure: 0.131 mmHg at 25°C.
Preparation of 2-Heptanone, 3-butyl-: this chemical can be prepared by 3-butyl-2,3-heptanediol. This reaction will need reagents (PhO)2CHOEt, SnCl4. The reaction time is 4 hours. The yield is about 69%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)C(CCCC)CCCC
(2)InChI: InChI=1/C11H22O/c1-4-6-8-11(10(3)12)9-7-5-2/h11H,4-9H2,1-3H3
(3)InChIKey: JTBWYOMMEUSFLO-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C11H22O/c1-4-6-8-11(10(3)12)9-7-5-2/h11H,4-9H2,1-3H3
(5)Std. InChIKey: JTBWYOMMEUSFLO-UHFFFAOYSA-N