Basic information
- Name:
3-Heptanone, 2-methyl-
- CAS No.:
13019-20-0
- Molecular Structure:
- Formula:
- C8H16O
- Molecular Weight:
- 128.21
- Synonyms:
- Butyl isopropyl ketone;2-Methyl-3-heptanone;
- EINECS:
- 235-877-0
- Density:
- 0.811 g/cm3
- Boiling Point:
- 159.2 °C at 760 mmHg
- Flash Point:
- 44.2 °C
- Hazard Symbols:
Xi- Risk Codes:
- 10-36/37/38
- Safety Description:
- 16-26-36/37/39 Details
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Specification
The 3-Heptanone, 2-methyl-, with the CAS registry number 13019-20-0, is also known as Butyl isopropyl ketone and 2-Methyl-3-heptanone. Its EINECS registry number is 235-877-0. This chemical's molecular formula is C8H16O and molecular weight is 128.21. What's more, its systematic name is called 2-Methylheptan-3-one.
Physical properties about this chemical are: (1)ACD/LogP: 2.32; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.87; (6)ACD/BCF (pH 7.4): 33.87; (7)ACD/KOC (pH 5.5): 433.13; (8)ACD/KOC (pH 7.4): 433.13; (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: 1.409; (14)Molar Refractivity: 39.1 cm3; (15)Molar Volume: 158 cm3; (16)Surface Tension: 24.8 dyne/cm; (17)Density: 0.811 g/cm3; (18)Flash Point: 44.2 °C; (19)Enthalpy of Vaporization: 39.59 kJ/mol; (20)Boiling Point: 159.2 °C at 760 mmHg; (21)Vapour Pressure: 2.53 mmHg at 25 °C.
Preparation of 3-Heptanone, 2-methyl-: this chemical can be prepared by 2-Methyl-heptan-3-ol.
This reaction needs reagent Raney-Ni and solvent Benzene. The reaction time is 13 hours. The yield is 70%.
Uses of 3-Heptanone, 2-methyl-: it is used to produce other chemicals. For example, it is used to produce 2-Butyl-3,3-dimethyl-1,4-dioxy-2,3-dihydro-quinoxalin-2-ylamine.
![2-Butyl-3,3-dimethyl-1,4-dioxy-2,3-dihydro-quinoxalin-2-ylamine can be obtained by 3-Heptanone, 2-methyl- and benzo[1,2,5]oxadiazole 1-oxide.](/UserFilesUpload/Uses of 3-Heptanone, 2-methyl-.jpg)
The reaction occurs with reagent NH3 and solvent Methanol at temperature of 30-40 °C for 6 hours. The yield is 57%.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. And it is flammable. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, you should keep away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CCCC)C(C)C
(2) InChI: InChI=1/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
(3) InChIKey: XYYMFUCZDNNGFS-UHFFFAOYAA
