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997-69-3

Basic Information
CAS No.: 997-69-3
Name: 3-butylheptan-2-one
Article Data: 2
Molecular Structure:
Molecular Structure of 997-69-3 (3-butylheptan-2-one)
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%.

2-Heptanone, 3-butyl- can be prepared by 3-butyl-2,3-heptanediol

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