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| CAS No.: | 36062-04-1 |
|---|---|
| Name: | SabiWhite- |
| Molecular Structure: | |
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| Formula: | C21H24O6 |
| Molecular Weight: | 372.418 |
| Synonyms: | 1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione;HZIV 81-2;NSC 687845;Tetrahydrocurcumin;Tetrahydrodiferuloylmethane; |
| EINECS: | 609-201-3 |
| Density: | 1.222 g/cm3 |
| Melting Point: | 95-97 °C |
| Boiling Point: | 564.1 °C at 760 mmHg |
| Flash Point: | 196.2 °C |
| PSA: | 96.22000 |
| LogP: | 3.69140 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With palladium on activated charcoal | A 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 | Yield |
|---|---|
| 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 |
- 36062-04-1
1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In chloroform; ethyl acetate at 100℃; under 38000 Torr; | 60.5% |
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 | Yield |
|---|---|
| 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
- 36062-04-1
1,7-bis(4-hydroxy-3-methoxyphenyl)-heptane-3,5-dione
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
B
- 387818-26-0
curcumin 4'-O-β-D-glucoside
C
- 1352455-17-4
dihydrocurcumin-O-glucoside
D
- 1352455-15-2
octahydrocurcumin-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
| Conditions | Yield |
|---|---|
| With Rhizopus chinensis IFFI 3043 at 25℃; for 24h; Microbiological reaction; |
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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