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67-97-0

Basic Information
CAS No.: 67-97-0
Name: Vitamin D3
Molecular Structure:
Molecular Structure of 67-97-0 (Vitamin D3)
Formula: C27H44O
Molecular Weight: 384.646
Synonyms: calciol;Vigorsan;Ricketon;Cholecalciferol;9,10-Secocholesta-5,7,10(19)-trien-3-ol,(3a,- 5Z,7E)-;colecalciferol;Prestwick_63;activated 7-dehydrocholesterol;CC;Videkhol;Quintox;9,10-Secocholestr-5,7,10(19)-trien-3-ol,3-.beta.,5Z,7E-;(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol;
EINECS: 200-673-2
Density: 0.96 g/cm3
Melting Point: 83-86 °C(lit.)
Boiling Point: 496.4 °C at 760 mmHg
Flash Point: 214.2 °C
Solubility: Water solubility: <0.1 g/L (20 °C)
Appearance: Crystalline
Hazard Symbols: VeryT+,ToxicT
Risk Codes: 24/25-26-48/25-23/24/25
Safety: 28-36/37-45-28A-36/37/39
Transport Information: UN 2811 6.1/PG 2
PSA: 20.23000
LogP: 7.61900
Synthetic route
434-16-2

7-dehydrocholesterol

67-97-0

vitamin D3

Conditions
ConditionsYield
With 2,6-di-tert-butyl-4-methyl-phenol; sodium hydroxide; 5-(3-pyridyl)-2,2’-bithiophene In ethanol at 80 - 85℃; for 3.5h; Temperature; Solvent; Reagent/catalyst; Irradiation;74%
With benzene Irradiation.UV-Licht; unter Luftausschluss; Reinigung ueber das O-<3.5-Dinitro-benzoyl>-Derivat, das O-<3.5-Dinitro-4-methyl-benzoyl>-Derivat oder das Allophanoyl-Derivat;
With diethyl ether Irradiation.UV-Licht; unter Luftausschluss; Reinigung ueber das O-<3.5-Dinitro-benzoyl>-Derivat, das O-<3.5-Dinitro-4-methyl-benzoyl>-Derivat oder das Allophanoyl-Derivat;
434-16-2

7-dehydrocholesterol

A

previtamin D3

B

tachysterol

C

67-97-0

vitamin D3

D

10346-43-7

Lumisterol3

Conditions
ConditionsYield
Stage #1: 7-dehydrocholesterol In 1,4-dioxane for 0.0833333h; UV-irradiation;
Stage #2: 7-dehydrocholesterol
A 12%
B 6%
C 60%
D 8%
E 5%
1173-13-3

previtamin D3

67-97-0

vitamin D3

Conditions
ConditionsYield
In ethanol Heating;50%
In ethanol at 60.1℃; Equilibrium constant; Kinetics; Thermodynamic data; other temperatures; Ea, log A, ΔG(excit.), ΔH(excit.), ΔS(excit.) at 80 deg C;
In ethanol at 60.1℃; Mechanism; other temperatures; isotope effect (9,14,19,19,19-d5);
In ethanol-d6 at 80℃; Rate constant; Equilibrium constant;
In benzene for 3h; Heating;
98854-76-3

2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-1-((1R,5R)-2-methylene-bicyclo[3.1.0]hex-1-yl)-ethanol

A

67-97-0

vitamin D3

Conditions
ConditionsYield
With toluene-4-sulfonic acid In 1,4-dioxane; water at 55℃; for 0.166667h;A 23.8%
B 19.2%
With toluene-4-sulfonic acid In 1,4-dioxane Yield given. Yields of byproduct given;
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Chemistry

Molecular Structure:

Molecular Formula: C27H44O
Molecular Weight: 384.6377
IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-Methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Synonyms of Vitamin D3 (CAS NO.67-97-0): 9,10-Secocholesta-5,7,10(19)-trien-3beta-ol ; Cholecalciferol
CAS NO: 67-97-0
Classification Code: Bone Density Conservation Agents ; Growth Substances ; Human Data ; Micronutrients ; Reproductive Effect ; Rodenticide ; Vitamin [antirachitic] ; Vitamins
Melting point: 83-86 °C 
Index of Refraction: 1.523
Molar Refractivity: 121.27 cm3
Molar Volume: 396.9 cm3
Surface Tension: 37 dyne/cm
Density: 0.96 g/cm3
Flash Point: 214.3 °C
Enthalpy of Vaporization: 88.02 kJ/mol
Boiling Point: 496.4 °C at 760 mmHg
Vapour Pressure: 6.16E-12 mmHg at 25°C

Uses

  Vitamin D3 (CAS NO.67-97-0) is used in the intestines the calcium phosphorus absorption and the deposition, and it is used in treating rickets and the ossein malacopathia.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 80mg/kg (80mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

GASTROINTESTINAL: OTHER CHANGES
Journal of the American Veterinary Medical Association. Vol. 193, Pg. 211, 1988.
duck LD50 oral > 2gm/kg (2000mg/kg)   Veterinary and Human Toxicology. Vol. 41, Pg. 344, 1999.
infant TDLo oral 39mg/kg/34W-I (39mg/kg) BEHAVIORAL: ANOREXIA (HUMAN

BEHAVIORAL: IRRITABILITY

GASTROINTESTINAL: DECREASED MOTILITY OR CONSTIPATION
British Medical Journal. Vol. 295, Pg. 1173, 1987.
mouse LD50 intraperitoneal 136mg/kg (136mg/kg)   Veterinary and Human Toxicology. Vol. 31, Pg. 105, 1989.
mouse LD50 oral 42500ug/kg (42.5mg/kg)   Defense des Vegetaux. Vol. 43(255-256), Pg. 14, 1989.
rat LD50 oral 42mg/kg (42mg/kg)   Toxicology and Applied Pharmacology. Vol. 43, Pg. 125, 1978.

Safety Profile

Hazard Codes of Vitamin D3 (CAS NO.67-97-0): VeryT+,ToxicT
Risk Statements: 26-48-23/24/25 
R26: Very toxic by inhalation. 
R48: Danger of serious damage to health by prolonged exposure. 
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 28-45-36/37/39 
S28: After contact with skin, wash immediately with plenty of soap-suds. 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 2
RTECS: VS2900000
F: 8-10-23
HazardClass: 6.1
PackingGroup: II
HS Code: 29130000
HS Code: 29362990