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CAS No.: | 63283-36-3 |
---|---|
Name: | Calcifediol |
Molecular Structure: | |
Formula: | C27H44O2 .H2O |
Molecular Weight: | 418.65 |
Synonyms: | 25-Hydroxycholecalciferol monohydrate;9,10-Secocholesta-5,7,10(19)-triene-3,25-diol monohydrate, (3beta,5Z,7E)-;Calcifediol hydrate;Dedrogyl;Diaverene; |
EINECS: | 242-990-9 |
Boiling Point: | 529.2 °C at 760 mmHg |
Flash Point: | 221.4 °C |
Appearance: | brownish, fine powder |
Hazard Symbols: | T+ |
Risk Codes: | 28 |
Safety: | 28-36/37-45 |
Transport Information: | UN 2811 6.1/PG 2 |
PSA: | 49.69000 |
LogP: | 6.66960 |
IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-Hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol hydrate
Synonyms of Calcifediol hydrate (CAS NO.63283-36-3): 25-Hydroxycholecalciferol monohydrate ; 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol monohydrate, (3beta,5Z,7E)- ; Calcifediol hydrate ; Calderol ; Dedrogyl ; Diaverene
CAS NO: 63283-36-3
Molecular Formula: C27H44O2.H2O
Molecular Weight: 418.65
Molecular Structure:
H bond acceptors: 2
H bond donors: 2
Freely Rotating Bonds: 8
Polar Surface Area: 18.46 Å2
Flash Point: 221.4 °C
Enthalpy of Vaporization: 92.52 kJ/mol
Boiling Point: 529.2 °C at 760 mmHg
Vapour Pressure: 2.07E-13 mmHg at 25°C
Storage temp: Keep Calcifediol (CAS NO.63283-36-3) at -20°C .
SMILES: O.O[C@@H]1CC(\C(=C)CC1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(O)(C)C)C InChI: InChI=1/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1 InChIKey: WRLFSJXJGJBFJQ-WPUCQFJDBY
Std. InChI: InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
Std. InChIKey: WRLFSJXJGJBFJQ-WPUCQFJDSA-N
Hazard Codes: T+
Risk Statements: 28
R28: Calcifediol hydrate (CAS NO.63283-36-3) ia very toxic if swallowed.
Safety Statements: 28-36/37-45
S28: After contact with skin, wash immediately with plenty of soap-suds.
S36/37: Wear suitable protective clothing and gloves.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 2
WGK: Germany 3
F: 8-10-19