4-Cholesten-3-one Structure

4-Cholesten-3-one

Chemical Properties

Melting point 79-82 °C
alpha  92.5 º (c=2, CHCl3)
Boiling point 451.27°C (rough estimate)
Density  0.9717 (rough estimate)
refractive index  1.5100 (estimate)
storage temp.  -20°C
solubility  Chloroform (Sparingly), Methanol (Slightly, Heated)
form  Solid
color  White to Off-White
optical activity [α]23/D +91.0°, c = 2 in chloroform
Water Solubility  <0.5 g/L
BRN  4707774
Stability Stable. Incompatible with strong oxidizing agents.
InChI 1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey NYOXRYYXRWJDKP-GYKMGIIDSA-N
SMILES [H][C@@]12[C@]([C@](CC3)(C)C(CC2)=CC3=O)([H])CC[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCCC(C)C
CAS DataBase Reference 601-57-0(CAS DataBase Reference)
EWG's Food Scores 1
FDA UNII 7T94NHD99C
NIST Chemistry Reference Cholest-4-en-3-one(601-57-0)
EPA Substance Registry System Cholest-4-en-3-one (601-57-0)
UNSPSC Code 12352211
NACRES NA.25

Safety

Hazard statements H413
Hazard Codes  Xi
Risk Statements  36/37/38
Safety Statements  22-24/25-36-26
WGK Germany  3
RTECS  FZ7700000
TSCA  TSCA listed
HS Code  29142900
Storage Class 11 - Combustible Solids
NFPA 704:
1
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