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VitaminD4
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  • Name VitaminD4
  • EINECS208-127-5
  • CAS No. 511-28-4
  • Density0.96 g/cm3
  • PSA20.23000
  • LogP7.64100
  • SolubilityN/A
  • Melting Point96-98ºC
  • FormulaC28H46O
  • Boiling Point504.9 °C at 760 mmHg
  • Molecular Weight398.673
  • Flash Point219.2 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety28-36/37
  • Risk Codes24/25-26-48/25
  • Molecular Structure
    Molecular Structure of 511-28-4 (VITAMIN D3)
  • Hazard SymbolsT+
  • SynonymsT+
  • Article Data10

VitaminD4 Synthetic route

71805-86-2

Benzoic acid (S)-4-methylene-3-[2-oxo-eth-(Z)-ylidene]-cyclohexyl ester

71830-70-1

(1R,3aR,4S,7aR)-4-benzenesulfonyl-7a-methyl-1-<(1R,4S)-1,4,5-trimethyl-hexyl>-octahydroindene

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
(i) ClSiMe3, (ii) Li-Hg; Multistep reaction;

C48H60O6S

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
With sodium amalgam

tert-Butyl-dimethyl-{(S)-4-methylene-3-[2-[(1R,3aS,7aR)-7a-methyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-cyclohexyloxy}-silane

A

511-28-4

2,2-dihydroergocalciferol

B

5-trans-Vitamin D(4)

C

(S)-4-Methylene-3-[2-[(1R,3aS,7aR)-7a-methyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-(4Z)-ylidene]-eth-(Z)-ylidene]-cyclohexanol

D

(S)-4-Methylene-3-[2-[(1R,3aS,7aR)-7a-methyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-(4Z)-ylidene]-eth-(E)-ylidene]-cyclohexanol

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 1h; Yield given; Yields of byproduct given;
20304-51-2, 38521-88-9, 516-79-0

(24S)-ergosta-5,7-diene-3β-ol

A

511-28-4

2,2-dihydroergocalciferol

B

tachysterol4

tachysterol4

Conditions
ConditionsYield
With diethyl ether Irradiation.UV-Licht (Magnesium-Funken); Reinigung ueber das O-<3.5-Dinitro-benzoyl>-Derivat;
66251-15-8

Benzoic acid (S)-3-[2-hydroxy-eth-(Z)-ylidene]-4-methylene-cyclohexyl ester

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: MnO2
2: (i) ClSiMe3, (ii) Li-Hg
View Scheme
Multi-step reaction with 3 steps
1: MnO2
2: (i) nBuLi, (ii) /BRN= 471389/, Py
3: Na-Hg
View Scheme
71805-86-2

Benzoic acid (S)-4-methylene-3-[2-oxo-eth-(Z)-ylidene]-cyclohexyl ester

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (i) nBuLi, (ii) /BRN= 471389/, Py
2: Na-Hg
View Scheme
71805-76-0

(1R,3aR,4R,5R,7aR)-7a-Methyl-4-phenylsulfanyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-5-ol

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: Py
2: m-ClC6H4CO3H
3: KOtBu
4: H2 / Pd-C
5: (i) ClSiMe3, (ii) Li-Hg
View Scheme
Multi-step reaction with 6 steps
1: Py
2: m-ClC6H4CO3H
3: KOtBu
4: H2 / Pd-C
5: (i) nBuLi, (ii) /BRN= 471389/, Py
6: Na-Hg
View Scheme
71805-88-4

(1R,3aR,4R,7aR)-4-Benzenesulfonyl-7a-methyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-2,3,3a,4,7,7a-hexahydro-1H-indene

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / Pd-C
2: (i) ClSiMe3, (ii) Li-Hg
View Scheme
Multi-step reaction with 3 steps
1: H2 / Pd-C
2: (i) nBuLi, (ii) /BRN= 471389/, Py
3: Na-Hg
View Scheme

Benzoic acid (1R,3aR,4R,5R,7aR)-7a-methyl-4-phenylsulfanyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-5-yl ester

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: m-ClC6H4CO3H
2: KOtBu
3: H2 / Pd-C
4: (i) ClSiMe3, (ii) Li-Hg
View Scheme
Multi-step reaction with 5 steps
1: m-ClC6H4CO3H
2: KOtBu
3: H2 / Pd-C
4: (i) nBuLi, (ii) /BRN= 471389/, Py
5: Na-Hg
View Scheme

Benzoic acid (1R,3aR,4R,5R,7aR)-4-benzenesulfonyl-7a-methyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-5-yl ester

511-28-4

2,2-dihydroergocalciferol

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: KOtBu
2: H2 / Pd-C
3: (i) ClSiMe3, (ii) Li-Hg
View Scheme
Multi-step reaction with 4 steps
1: KOtBu
2: H2 / Pd-C
3: (i) nBuLi, (ii) /BRN= 471389/, Py
4: Na-Hg
View Scheme

VitaminD4 Specification

The VitaminD4, with the CAS registry number 511-28-4, has the systematic name of (3S,5Z,7E)-9,10-secoergosta-5,7,10-trien-3-ol. And the molecular formula of the chemical is C28H46O.

The characteristics of VitaminD4 are as followings: (1)ACD/LogP: 10.07; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 9.23 Å2; (7)Index of Refraction: 1.52; (8)Molar Refractivity: 125.88 cm3; (9)Molar Volume: 413.6 cm3; (10)Polarizability: 49.9×10-24cm3; (11)Surface Tension: 36.6 dyne/cm; (12)Density: 0.96 g/cm3; (13)Flash Point: 219.2 °C; (14)Enthalpy of Vaporization: 89.17 kJ/mol; (15)Boiling Point: 504.9 °C at 760 mmHg; (16)Vapour Pressure: 2.63E-12 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@@H]1CC(\C(=C)CC1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@H](C)C(C)C)C
(2)InChI: InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
(3)InChIKey: DIPPFEXMRDPFBK-JPWDPSJFBS

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