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Molecule
Vitamin D3
CAS: 67-97-0 · C27H44O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67-97-0
- Molecular Formula
- C27H44O
- Molecular Mass
- 384.65 g/mol
Identifiers
CAS Registry Number
67-97-0
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 Key
QYSXJUFSXHHAJI-YRZJJWOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.65 g/mol | CAS Common Chemistry |
| 384.6480000000002 g/mol | RDKit | |
| 384.648 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.939 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)C(=C)CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | Vitamin D3 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.619000000000008 | RDKit |
| 7.619 | RDKit | |
| Molar Refractivity | 121.1888000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 384.339216028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 384.65 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O.
