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Name	1,3-Dihydroxyadamantane	EINECS	N/A
CAS No.	5001-18-3	Density	1.368 g/cm³
PSA	40.46000	LogP	1.06240
Solubility	Soluble in organic solvents,insoluble in water.	Melting Point	~260 °C
Formula	C₁₀H₁₆O₂	Boiling Point	320.4 °C at 760 mmHg
Molecular Weight	168.236	Flash Point	158.5 °C
Transport Information	N/A	Appearance	white crystal
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1,3-Adamantanediol(6CI,7CI,8CI);1,3-Dihydroxy admantane;Tricyclo[3.3.1.13,7]decane-1,3-diol;	Article Data	95

1,3-Dihydroxyadamantane Synthetic route

: 16104-50-0
1,3-dichloroadamantane

: 5001-18-3
1,3-adamantandiol

Conditions

Conditions	Yield
With water; sodium acetate In DMF (N,N-dimethyl-formamide) at 150℃; under 2175.22 Torr; for 18h; Product distribution / selectivity;	96%
With water; sodium acetate In ISOPROPYLAMIDE at 150℃; under 2175.22 Torr; for 18h; Product distribution / selectivity;	96%
With lithium acetate; water In DMF (N,N-dimethyl-formamide) at 150℃; under 2175.22 Torr; for 18h; Product distribution / selectivity;	96%

: 768-95-6
1-adamanthanol

: 5001-18-3
1,3-adamantandiol

Conditions

Conditions	Yield
Stage #1: 1-adamanthanol With sulfuric acid; acetic anhydride at 14 - 16℃; for 0.5h; Large scale; Stage #2: With nitric acid at 83 - 102℃; Temperature; Large scale; Further stages;	95.1%
With ruthenium trichloride; sodium periodate In tetrachloromethane; water; acetonitrile at 60℃; for 8h;	92%
With Bromotrichloromethane; water; molybdenum hexacarbonyl at 150℃; for 6h; Inert atmosphere; regioselective reaction;	86%

: 84868-17-7
p-Toluolsulfonsaeure-(3-chlor-1-adamantyl)ester

A: 5001-18-3
1,3-adamantandiol

B: 772-26-9
1-chloro-3-hydroxyadamantane

Conditions

Conditions	Yield
With 1,4-dioxane; water; triethylamine solvolysis;	A 5% B 94%

: 876-53-9
1,3-dibromoadamantane

: 5001-18-3
1,3-adamantandiol

Conditions

Conditions	Yield
Stage #1: 1,3-dibromoadamantane With sodium formate In formic acid at 115 - 120℃; Large scale; Stage #2: With water at 80℃; Large scale;	91.7%
With water In acetone for 3h; Reflux;	68.5%
With silver nitrate In 1,4-dioxane
With acetone for 3h; Reflux;

: 281-23-2
adamantane

: 74087-85-7
3,3-dimethyldioxirane

A: 700-58-3
2-Adamantanone

B: 768-95-6
1-adamanthanol

C: 700-57-2
1-adamantanol

D: 5001-18-3
1,3-adamantandiol

E: 22635-62-7
1-acetyloxyadamantane

Conditions

Conditions	Yield
In acetone at 20℃; for 7.6h; Rate constant; Product distribution; Kinetics;	A 1.5% B 91.5% C 1% D 4.5% E 1.5%

...Expand

: 281-23-2
adamantane

A: 700-58-3
2-Adamantanone

B: 768-95-6
1-adamanthanol

C: 5001-18-3
1,3-adamantandiol

Conditions

Conditions	Yield
With methyltrifluoromethyldioxirane In dichloromethane at -22℃; for 0.0166667h;	A n/a B n/a C 86%
With 6-chloro-4-trifluoromethyl-1,2,3-benzoxathiazine-2,2-dioxide; urea hydrogen peroxide adduct; bis[3,5-bis(trifluoromethyl)diphenyl] diselenide In 1,2-dichloro-ethane at 22℃; for 95h;	A n/a B 80% C 5%
With tetrabutylammomium bromide; oxygen; N-hydroxyphthalimide In water at 80℃; under 760 Torr; for 6h; Product distribution; further additives, solvents;	A 12% B 60% C 23%

: 281-23-2
adamantane

A: 768-95-6
1-adamanthanol

B: 5001-18-3
1,3-adamantandiol

Conditions

Conditions	Yield
With methyltrifluoromethyldioxirane In dichloromethane at -20℃; for 0.666667h;	A 4 % Chromat. B 86%
With acetic anhydride; periodic acid; chromoyl diacetate In dichloromethane; acetonitrile at -40 - 0℃; for 2h;	A 86% B n/a
With 2,2,2-trifluoro-1-(4-fluorophenyl)ethanone; dihydrogen peroxide; acetic acid In 1,2-dichloro-ethane at 70℃; for 72h; Catalytic behavior; Reagent/catalyst; chemoselective reaction;	A 81% B 7%

: 281-23-2
adamantane

: 5001-18-3
1,3-adamantandiol

Conditions

Conditions	Yield
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; cobalt(II) acetate In dichloromethane at 0℃; for 3h; Reagent/catalyst;	83.4%
With chromium(VI) oxide; sulfuric acid; acetic acid at 80℃; for 2h;	71%
With N-hydroxyphthalimide; oxygen; cobalt acetylacetonate In acetic acid at 75℃; under 760 Torr; for 6h;	98 % Turnov.

: 84868-18-8
p-Toluolsulfonsaeure-(3-brom-1-adamantyl)ester

A: 5001-18-3
1,3-adamantandiol

B: 17933-29-8
7-methylenebicyclo[3.3.1]nonan-3-one

Conditions

Conditions	Yield
With 1,4-dioxane; water; triethylamine solvolysis;	A 75% B 2%

: 281-23-2
adamantane

: 111-27-3
hexan-1-ol

A: 5001-18-3
1,3-adamantandiol

B: 99181-50-7
adamantane-1,3,5-triol

Conditions

Conditions	Yield
With hydrogenchloride; sodium hydroxide; sodium hypochlorite	A n/a B 70%

1,3-Dihydroxyadamantane Chemical Properties

Molecular Structure:
Molecular Formula: C₁₀H₁₆O₂
Molecular Weight: 168.23
CAS NO: 5001-18-3
H bond acceptors: 2
H bond donors: 2
Freely Rotating Bonds: 2
Polar Surface Area: 18.46 Å²
Index of Refraction: 1.656
Molar Refractivity: 45.2 cm³
Molar Volume: 122.9 cm³
Surface Tension: 71.5 dyne/cm
Density: 1.368 g/cm³
Flash Point: 158.5 °C
Enthalpy of Vaporization: 65.15 kJ/mol
Boiling Point: 320.4 °C at 760 mmHg
Vapour Pressure: 2.59E-05 mmHg at 25°C
Melting Point: ~260 °C
Appearance: white crystal
SMILES: OC13CC2CC(O)(CC(C1)C2)C3
InChI: InChI=1/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKey: MOLCWHCSXCKHAP-UHFFFAOYAO
Std. InChI: InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
Std. InChIKey: MOLCWHCSXCKHAP-UHFFFAOYSA-N
Product Categories of 1,3-Dihydroxyadamantane (CAS NO.5001-18-3): Pharmaceutical Intermediates;Adamantane derivatives;Adamantanes

1,3-Dihydroxyadamantane Safety Profile

WGK Germany: 3

1,3-Dihydroxyadamantane Specification

The chemical synonyms of 1,3-Dihydroxyadamantane (CAS NO.5001-18-3): 1,3-AdamantandioL ; 1,3-DihydroxyadamantanE ; Adamantane-1,3-diol ; 1,3-Admantane-dimethanol ; 1,3-Admantane .

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