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87272-20-6

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Basic Information
CAS No.: 87272-20-6
Name: MEDICA 16
Article Data: 3
Molecular Structure:
Molecular Structure of 87272-20-6 (MEDICA 16)
Formula: C20H38O4
Molecular Weight: 342.519
Synonyms: 3,3,14,14-Tetramethylhexadecanedioicacid;Medica 16;
Density: 0.984 g/cm3
Melting Point: 154-159 °C
Boiling Point: 485.9 °C at 760 mmHg
Flash Point: 261.8 °C
Solubility: DMSO: 28 mg/mL
Appearance: white solid
PSA: 74.60000
LogP: 5.88920
Related products
Synthetic route
87272-21-7

C22H38O8

87272-20-6

Medica 16

Conditions
ConditionsYield
at 190℃; for 1h;
87272-20-6

Medica 16

A

bis-(alpha-bromoacid chloride)

bis-(alpha-bromoacid chloride)

B

87272-32-0

2,15-dibromo-3,3,14,14-tetramethylhexadecanedioic acid

Conditions
ConditionsYield
With bromine In tetrachloromethane; thionyl chlorideA 89%
B n/a
87272-20-6

Medica 16

87272-31-9

3,3,14,14-tetramethyl-1,16-hexadecanedioic acid chloride

Conditions
ConditionsYield
With thionyl chloride at 75℃; for 1h;
With thionyl chloride; N,N-dimethyl-formamide In ethanol for 2.5h; Heating / reflux;
87272-20-6

Medica 16

67-63-0

isopropyl alcohol

A

110653-39-9

bis(1-methylethyl) 2,15-dichloro-3,3,14,14-tetramethyl-1,16-hexadecanedioate

B

110653-40-2

bis(1-methylethyl) 2,2,15-trichloro-3,3,14,14-tetramethyl-1,16-hexadecanedioate

Conditions
ConditionsYield
With N-chloro-succinimide 1.) SOCl2, reflux, 7 h; 2.) CCl4, RT, 48 h; Yield given. Multistep reaction. Yields of byproduct given;
...Expand
87272-20-6

Medica 16

103198-99-8

dimethyl 2,15-dibromo-3,3,14,14-tetramethyl-1,16-hexadecanedioate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: SOCl2 / 1 h / 75 °C
2: 84 percent / Br2 / CCl4 / 20 h / Heating; Irradiation
View Scheme
87272-20-6

Medica 16

2,15-difluoro-3,3,14,14-tetramethylhexadecanedioic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: SOCl2 / 1 h / 75 °C
2: 84 percent / Br2 / CCl4 / 20 h / Heating; Irradiation
4: 1) tetrabutylammonium fluoride, 2) MeOH, H2SO4 / 1) 60 deg C, 20 h
5: 38 percent / tetrabutylammonium fluoride / 16 h / 60 °C
View Scheme
87272-20-6

Medica 16

87272-32-0

2,15-dibromo-3,3,14,14-tetramethylhexadecanedioic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: SOCl2 / 1 h / 75 °C
2: 84 percent / Br2 / CCl4 / 20 h / Heating; Irradiation
3: 60 percent / H2O / 20 h / Heating
View Scheme
With potassium hydroxide; N-Bromosuccinimide; thionyl chloride; hydrogen bromide In methanol; tetrachloromethane; dichloromethane
87272-20-6

Medica 16

87272-25-1

2,15-dibromo-3,3,14,14-tetramethyl hexadecane-1,16-dioyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: SOCl2 / 1 h / 75 °C
2: 84 percent / Br2 / CCl4 / 20 h / Heating; Irradiation
View Scheme
87272-20-6

Medica 16

2,15-dihydroxy-3,3,14,14-tetramethylhexadecanedioic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: SOCl2 / 1 h / 75 °C
2: 84 percent / Br2 / CCl4 / 20 h / Heating; Irradiation
3: 60 percent / H2O / 20 h / Heating
4: 62 percent / KOH / H2O / 20 h / Heating
View Scheme
87272-20-6

Medica 16

122332-96-1

dimethyl 2,15-difluoro-3,3,14,14-tetramethylhexadecanedioate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: SOCl2 / 1 h / 75 °C
2: 84 percent / Br2 / CCl4 / 20 h / Heating; Irradiation
4: 1) tetrabutylammonium fluoride, 2) MeOH, H2SO4 / 1) 60 deg C, 20 h
View Scheme
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Specification

This chemical is called Hexadecanedioic acid, 3,3,14,14-tetramethyl-, and its systematic name is 3,3,14,14-tetramethylhexadecanedioic acid. With the molecular formula of C20H38O4, its molecular weight is 342.51. The CAS registry number of this chemical is 87272-20-6. Additionally, this chemical should be stored at the temperature of  −20 °C.

Other characteristics of the Hexadecanedioic acid, 3,3,14,14-tetramethyl- can be summarised as followings: (1)ACD/LogP: 6.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.91; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 1367.78; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 2244.74; (8)ACD/KOC (pH 7.4): 1.93; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 97.76 cm3; (15)Molar Volume: 348 cm3; (16)Polarizability: 38.75×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 0.984 g/cm3; (19)Flash Point: 261.8 °C; (20)Enthalpy of Vaporization: 82.3 kJ/mol; (21)Boiling Point: 485.9 °C at 760 mmHg; (22)Vapour Pressure: 8.97E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CC(C)(C)CCCCCCCCCCC(CC(=O)O)(C)C
2.InChI: InChI=1/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
3.InChIKey: HYSMCRNFENOHJH-UHFFFAOYAR