Cholecalciferol
- Formula: C27H44O
- Molecular weight: 384.6377
- IUPAC Standard 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
- IUPAC Standard InChIKey: QYSXJUFSXHHAJI-SMGPGMQOSA-N
- CAS Registry Number: 67-97-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Vitamin D3; 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-; Colecalciferol; Delsterol; Deparal; D3-Vigantol; Oleovitamin D3; Ricketon; Trivitan; Vigorsan; Vitinc Dan-Dee-3; 9,10-Secocholesta-5,7,10(19)-trien-3β-ol; Cholecalciferol, D3; 7-Dehydrocholesterol, activated; Calciol; (3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol; CC; Ebivit; Micro-dee; Provitina; VidDe-3-hydrosol; Vigantol; Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-; Arachitol; NSC 375571; Quintox; Duphafral D3 1000
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Reaction thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
C27H44O =
By formula: C27H44O = C27H44O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -15.6 | kJ/mol | Eqk | Tian, Chen, et al., 1993 | liquid phase; solvent: Hexane |
IR Spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby
Condensed Phase Spectrum
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Additional Data
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| Owner | Public domain |
|---|---|
| Origin | Pacific Northwest National Laboratory Under IARPA Contract |
| Date | March 2017 |
| State | solid |
| Instrument | Bruker Tensor 37 FTIR |
| Aperture | 6 mm |
| External diffuse reflectance accessory | A 562-G integrating sphere |
| Beam splitter | Ge on KBr |
| Diameter of detector port in sphere | 2×2 mm, 60° field of view MCT |
| Sphere diameter | 75 mm |
| Acquisition mode | double-sided, forward-backward |
| Scanner velocity | 40 kHz |
| Co-added scans | 2048 |
| Phase resolution | 32.00 |
| Phase correction | Mertz |
| Zero filling | 4× |
| Spectral range | 7,500 to 600 cm-1 saved; 7500 to 600 cm-1 reported |
| Resolution | 0.96450084 |
| Spectral resolution | 4 cm-1 |
| Wavenumber accuracy | ± 0.4 cm-1 |
| Apodization function | Blackman-Harris 3-term |
| Low-pass filter | Open |
| Switch gain on | 512 points |
Mass spectrum (electron ionization)
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center |
| NIST MS number | 332995 |
References
Go To: Top, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tian, Chen, et al., 1993
Tian, X.Q.; Chen, T.C.; Matsuoka, L.Y.; Wortsman, J.; Holick, M.F.,
Kinetic and thermodynamic studies of the conversion of previtamin D3 to vitamin D3 in human skin,
J. Biol. Chem., 1993, 268, 14888-14892. [all data]
Notes
Go To: Top, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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