Name: VITAMIN D3
SKU: 511-28-4

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Basic Information

Molecular Structure:
CAS No.:	511-28-4
Name:	VITAMIN D3

Formula:	C₂₈H₄₆O
Molecular Weight:	398.673
Synonyms:	9,10-Secoergosta-5,7,10(19)-trien-3-ol,(3b,5Z,7E)- (9CI);Ergocalciferol,22,23-dihydro- (6CI);Vitamin D4 (7CI,8CI);22,23-Dihydroercalciol;22,23-Dihydroergocalciferol;22,23-Dihydrovitamin D2;24S-Methylcalciol;(3b,5Z,7E)-9,10-Secoergosta-5,7,10(19)-trien-3-ol;(3b,5Z,7E)-9,10-Secoergosta-5,7,10(19)-trien-3-ol;(3S,5Z,7E)-9,10-Secoergosta-5,7,10-trien-3-ol;(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-campestatrien-3-ol;22:23-Dihydrovitamin D2;
EINECS:	208-127-5
Density:	0.96 g/cm³
Melting Point:	96-98ºC
Boiling Point:	504.9 °C at 760 mmHg
Flash Point:	219.2 °C
Hazard Symbols:	T+
Risk Codes:	24/25-26-48/25
Safety:	28-36/37
PSA:	20.23000
LogP:	7.64100

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

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

: C48H60O6S

: 511-28-4
2,2-dihydroergocalciferol

Conditions

Conditions	Yield
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

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 1h; Yield given; Yields of byproduct given;

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Total:56 Page 1 of 2 1 2 Next>>

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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

511-28-4

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Specification