Product Name

  • Name

    1-ALPHA-HYDROXYVITAMIND3

  • EINECS
  • CAS No. 57651-82-8
  • Article Data13
  • CAS DataBase
  • Density 1.0044 (rough estimate)
  • Solubility
  • Melting Point 135°C
  • Formula C27H44O2
  • Boiling Point 463.26°C (rough estimate)
  • Molecular Weight 384.646
  • Flash Point
  • Transport Information
  • Appearance
  • Safety A deadly poison by ingestion, subcutaneous, and intravenous routes. Experimental teratogenic and reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 57651-82-8 (1-ALPHA-HYDROXYVITAMIND3)
  • Hazard Symbols
  • Synonyms 1-HYDROXYCHOLECALCIFEROL;3-epi-vitamin D;(3R,5Z,7E)-9,10-seco-cholesta-5,7,10(19)-trien-3-ol;(R)-3-[2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexanol;
  • PSA 20.23000
  • LogP 7.61900

1-Hydroxycholecalciferol Chemical Properties

Molecular Structure of 1-Hydroxycholecalciferol (CAS NO.57651-82-8):


IUPAC: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
Molecular Formula:C27H44O
Molecular Weight:384.6377
Density:0.96 g/cm
Flash Point:214.3o
Boiling Point:496.4oC at 760 mmHg 
SMILES:O[C@@H]1CC(\C(=C)CC1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C 
InChI:InChI=1/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 
InChIKey:QYSXJUFSXHHAJI-YRZJJWOYBL 
Index of Refraction:1.523
Molar Volume:396.9 cm3
Surface Tension:37 dyne/cm
Molar Refractivity:121.27 cm3
Enthalpy of Vaporization:88.02 kJ/mol
Vapour Pressure:6.16E-12 mmHg at 25oC

1-Hydroxycholecalciferol Toxicity Data With Reference

1.    

orl-rat LD50:200 µg/kg

    PSEBAA    Proceedings of the Society for Experimental Biology and Medicine. 178 (1981),668.
2.    

scu-rat LD50:40 µg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),668.
3.    

ivn-rat LD50:101 µg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),668.
4.    

orl-mus LD50:440 µg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 36 (1976),323.
5.    

scu-mus LD50:58 µg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),668.
6.    

ivn-mus LD50:56 µg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 36 (1976),323.
7.    

orl-dog LD50:500 µg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),103.
8.    

ivn-dog LD50:200 µg/kg

    IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),103.

1-Hydroxycholecalciferol Safety Profile

A deadly poison by ingestion, subcutaneous, and intravenous routes. Experimental teratogenic and reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

1-Hydroxycholecalciferol Specification

 1-Hydroxycholecalciferol with cas registry number of 57651-82-8 is also known as (1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylidencyclohexanol ; (1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexanol ; (1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-1,5-diméthylhexyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylidènecyclohexanol ; (1S,3Z)-4-Methylene-3-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexanol ; (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol ; (3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol ; (3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol  ; (3S,5Z,7E)-9,10-Secocholesta-5,7,10-trién-3-ol ; 9,10-Secocholesta-5,7,10(19)-trien-3b-ol ; 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)- . It is a form of Vitamin D and it is currently produced and marketed by Vitamin Derivatives. It is very sensitive to UV radiation and will rapidly, but reversibly, break down to form supra-sterols. 1-Hydroxycholecalciferol with cas registry number of 57651-82-8 can be used as an feed additive for the prevention of tibial dyschondroplasia and phytate phosphorus utilization .

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