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1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione
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Name

1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

 EINECS 609-201-3
CAS No. 36062-04-1 Density 1.222 g/cm3
PSA 96.22000 LogP 3.69140
Solubility N/A Melting Point 95-97 °C
Formula C21H24O6 Boiling Point 564.1 °C at 760 mmHg
Molecular Weight 372.418 Flash Point 196.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 36062-04-1 (SabiWhite-) Hazard Symbols N/A
Synonyms

1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione;HZIV 81-2;NSC 687845;Tetrahydrocurcumin;Tetrahydrodiferuloylmethane;

Article Data 31

1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione Synthetic route

52199-86-7

1,7-bis(4’-acetoxy-3’-methoxyphenyl)-3,5-heptadione

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
With water; sodium carbonate; sodium hydroxide In methanol; ethanol at 100℃; for 1h; Temperature; Reagent/catalyst; Solvent;95%
458-37-7

curcumin

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
With platinum-iron-nickel hydroxide composite nanoparticle catalyst In ethanol at 24℃; for 1h;92.9%
With palladium on activated charcoal; hydrogen In ethanol under 103.432 Torr; for 4h;91.8%
With hydrogen; palladium on activated charcoal In ethyl acetate at 20℃; for 2h;80%
458-37-7, 94875-80-6

curcumin

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
With 1,4-dihydropyridine; palladium on activated charcoal In ethanol for 8h; Reflux;86%
With NADPH-dependent curcumin/dihydrocurcumin reductase from Escherichia coli DH10B; NADPH at 28℃; for 0.5h; Enzymatic reaction;
With platinum(IV) oxide
458-37-7

curcumin

A

36062-05-2, 39886-84-5, 93559-28-5, 100667-55-8

hexahydrocurcumin

B

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
With palladium on activated charcoalA 18%
B 68%
458-37-7

curcumin

A

36062-05-2, 39886-84-5, 93559-28-5, 100667-55-8

hexahydrocurcumin

B

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

C

36062-07-4, 112494-41-4, 135413-63-7

1,7-bis-(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; under 760.051 Torr; for 4h;A 20%
B 64%
C 15%
With 5% palladium on activated carbon; hydrogen In ethanol
98885-93-9, 115851-80-4, 147556-16-9

curcumin

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In chloroform; ethyl acetate at 100℃; under 38000 Torr;60.5%
98885-93-9, 115851-80-4, 147556-16-9

curcumin

A

36062-05-2, 39886-84-5, 93559-28-5, 100667-55-8

hexahydrocurcumin

B

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

C

36062-07-4, 112494-41-4, 135413-63-7

1,7-bis-(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol at 20℃; under 760 Torr; for 4h;A 9%
B 14%
C 5%
With hydrogen; palladium on activated charcoal In methanol for 20h; Ambient temperature;A 0.6 g
B 1.8 g
C 2.4 g
With hydrogen; palladium on activated charcoal In ethyl acetate under 2327.17 Torr;
121-33-5

vanillin

5-fluoro-2-trifluoromethylbenzyl halide

5-fluoro-2-trifluoromethylbenzyl halide

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: B2O3; B(OC4H9)3; n-BuNH2 / ethyl acetate
2: H2 / Pd-C / ethyl acetate
View Scheme
123-54-6

acetylacetone

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: B2O3; B(OC4H9)3; n-BuNH2 / ethyl acetate
2: H2 / Pd-C / ethyl acetate
View Scheme
115945-70-5

glucose

458-37-7

curcumin

A

4,4'-di-O-(β-D-glucopyranosyl)curcumin

B

387818-26-0

curcumin 4'-O-β-D-glucoside

C

1352455-17-4

dihydrocurcumin-O-glucoside

D

1352455-15-2

octahydrocurcumin-O-glucoside

E

hexahydrocurcumin-O-glucoside

F

36062-05-2, 39886-84-5, 93559-28-5, 100667-55-8

hexahydrocurcumin

G

36062-04-1

1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione

H

36062-07-4, 112494-41-4, 135413-63-7

1,7-bis-(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

I

(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

J

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diol

Conditions
ConditionsYield
With Rhizopus chinensis IFFI 3043 at 25℃; for 24h; Microbiological reaction;
...Expand

1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione Specification

The IUPAC name of 1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione is 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione. With the CAS registry number 36062-04-1, it is also named as Tetrahydrocurcumin. The product's molecular formula is C21H24O6 and its molecular weight is 372.41. 

The other characteristics of 1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione can be summarized as: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.27; (6)ACD/BCF (pH 7.4): 23.76; (7)ACD/KOC (pH 5.5): 341.2; (8)ACD/KOC (pH 7.4): 334.07; (9)H bond acceptors: 6; (10)H bond donors: 2; (11)Freely Rotating Bonds: 12; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 100.63 cm3; (15)Molar Volume: 304.5 cm3; (16)Polarizability: 39.89×10-24cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.222 g/cm3; (19)Flash Point: 196.2 °C; (20)Melting point: 95-97 °C; (21)Enthalpy of Vaporization: 87.91 kJ/mol; (22)Boiling Point: 564.1 °C at 760 mmHg; (23) Vapour Pressure: 2.5E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:O=C(CCc1ccc(O)c(OC)c1)CC(=O)CCc2cc(OC)c(O)cc2
InChI:InChI=1/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3
InChIKey:LBTVHXHERHESKG-UHFFFAOYAG
Std. InChI:InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3
Std. InChIKey:LBTVHXHERHESKG-UHFFFAOYSA-N

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