CAS No.36062-04-1,SabiWhite- Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	36062-04-1
Name:	SabiWhite-
Article Data:	31

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

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

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

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

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

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

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

...Expand

: 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

Conditions	Yield
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

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;

...Expand

: 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

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

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

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

Conditions	Yield
With Rhizopus chinensis IFFI 3043 at 25℃; for 24h; Microbiological reaction;

...Expand

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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

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