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13368-65-5

Basic Information
CAS No.: 13368-65-5
Name: Cyclohexanone,3-methyl-, (3R)-
Molecular Structure:
Molecular Structure of 13368-65-5 (Cyclohexanone,3-methyl-, (3R)-)
Formula: C7H12O
Molecular Weight: 112.17
Synonyms: Cyclohexanone,3-methyl-, (R)- (8CI);(+)-(3R)-3-Methylcyclohexanone;(+)-3(R)-Methylcyclohexanone;(+)-3-Methylcyclohexanone;(3R)-(+)-3-Methylcyclohexanone;(3R)-3-Methylcyclohexanone;(3R)-Methylcyclohexanone;(R)-(+)-3-Methylcyclohexanone;(R)-3-Methylcyclohexanone;
EINECS: 236-438-6
Density: 0.912 g/cm3
Melting Point:
Boiling Point: 169 °C at 760 mmHg
Flash Point: 45.9 °C
Solubility:
Appearance: Colorless to yellow liquid
Hazard Symbols:
Risk Codes: 10
Safety: 16-27-36/37/39
Transport Information: UN 2297 3/PG 3
PSA: 17.07000
LogP: 1.76560
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Specification

The Cyclohexanone,3-methyl-, (3R)-, with the CAS registry number 13368-65-5, is also known as Cyclohexanone,3-methyl-, (R)- (8CI) and (3R)-Methylcyclohexanone. It belongs to the product categories of Chiral Building Blocks; Ketones; Organic Building Blocks. Its EINECS registry number is 236-438-6. This chemical's molecular formula is C7H12O and molecular weight is 112.17. What's more, its IUPAC name is (3R)-3-Methylcyclohexan-1-one.

Physical properties about Cyclohexanone,3-methyl-, (3R)- are: (1) ACD/LogP: 1.25; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.25; (4) ACD/LogD (pH 7.4): 1.25; (5) ACD/BCF (pH 5.5): 5.29; (6) ACD/BCF (pH 7.4): 5.29; (7) ACD/KOC (pH 5.5): 114.63; (8) ACD/KOC (pH 7.4): 114.63; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 17.07 Å2; (13) Index of Refraction: 1.441; (14) Molar Refractivity: 32.5 cm3; (15) Molar Volume: 122.9 cm3; (16) Polarizability: 12.88×10-24 cm3; (17) Surface Tension: 28.4 dyne/cm; (18) Density: 0.912 g/cm3; (19) Flash Point: 45.9 °C; (20) Enthalpy of Vaporization: 40.54 kJ/mol; (21) Boiling Point: 169 °C at 760 mmHg; (22) Vapour Pressure: 1.58 mmHg at 25 °C.

Preparation of Cyclohexanone,3-methyl-, (3R)-: this chemical is prepared by Cyclohex-2-enone and Dimethylzinc. This reaction needs reagents (CuOTf)2*C6H6, [(2-PPh2)C6H4CH]-Val-Phe-NH-Bu and solvent toluene at temperature of -30 °C. The reaction time is 12 hours. The yield is 71 %. And the reaction equation is as followed:

Cyclohexanone,3-methyl-, (3R)- is prepared by Cyclohex-2-enone and Dimethylzinc

Use of Cyclohexanone,3-methyl-, (3R)-: it is used to produce other chemicals. For example, it is used to produce 2-[(Acetylamino)methyl]-7-methyl-1,4-dioxaspiro[4.5]decane. The reaction occurs with reagent p-toluenesulfonic acid and solvents benzene, methanol by heating for 2 hours. The yield is 62 %. And the reaction equation is as followed:

Cyclohexanone,3-methyl-, (3R)- is used to produce 2-[(Acetylamino)methyl]-7-methyl-1,4-dioxaspiro[4.5]decane

When you are dealing with this chemical, you should be very careful. This chemical is flammable. Therefore, keep it away from sources of ignition and no smoking. During using it, wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C[C@H](C)CCC1
(2) InChI: InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1
(3) InChIKey: UJBOOUHRTQVGRU-ZCFIWIBFBX