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Vitamin D3
CAS: 67-97-0 | C27H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-97-0
Molecular Formula:
C27H44O
Molecular Weight:
384.6480000000002 g/mol
Names and Synonyms:
Vitamin D3
Synonym
Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-
Synonym
Cholecalciferol
Synonym
9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-
Synonym
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol
Synonym
Delsterol
Synonym
Deparal
Synonym
Oleovitamin D3
Synonym
Ricketon
Synonym
Trivitan
Synonym
D3-Vigantol
Synonym
Vitamin D3
Synonym
9,10-Secocholesta-5,7,10(19)-trien-3β-ol
Synonym
Vitinc Dan-Dee-3
Synonym
Vigorsan
Synonym
Colecalciferol
Synonym
Calciol
Synonym
Quintox
Synonym
Vi-De3
Synonym
Arachitol
Synonym
Granuvit D3
Synonym
Videkhol
Synonym
FeraCol
Synonym
Devaron
Synonym
NSC 375571
Synonym
Dry Vitamin D3 100CWS/AM
Synonym
Lutavit D
Synonym
Riken D3 Oil 20
Synonym
Duphafral D3 1000
Synonym
Ekostop D3
Synonym
Calcirol
Synonym
Oleovit D3
Synonym
UVEDOSE
Synonym
Riken D3 Oil 100
Synonym
Decristol
Synonym
Minisun
Synonym
Vigantoletten
Synonym
High-D 2X
Synonym
Plivit D3
Synonym
Aquadetrim
Synonym
Vitamin D3 S 50t
Synonym
Devikap
Synonym
OsteVit D
Synonym
Vigantol
Synonym
Rovimix D3 500
Synonym
CapsuDar D3 100E
Synonym
Identifiers:
SMILES:
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChI:
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 384.6480000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 384.339216028 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 7.619000000000008 | RDKit |
| molecular_mass | 384.65 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-canonical-smile | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)C(=C)CC1 None | Legacy Database |
| cas-density | 0.939 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N None | Legacy Database |
| cas-melting-point | 84-85 °C None | Legacy Database |
| cas-name | Vitamin D3 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 121.1888000000001 | RDKit |