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. structure
. structure

.

Iupac Name:(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one
CAS No.:53-39-4
Molecular Weight:306.446
1. Names and Identifiers
1.1 Name
.
1.2 Synonyms

1-(2,2-Difluoro-1,3-dioxaindan-5-yl)butan-1-one

1.3 CAS No.
53-39-4
1.4 CID
5878
1.5 Molecular Formula
C9H10OS2 (isomer)
1.6 Inchi
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
1.7 InChkey
QSLJIVKCVHQPLV-PEMPUTJUSA-N
1.8 Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4C3(COC(=O)C4)C
1.9 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
2. 3D Conformer
3. Properties
3.1 Melting Point
235-238℃
3.2 Vapour
4.7X10-10 mm Hg at 25 deg C (est)
3.3 Refractive Index
1.526
4. Safety and Handling
4.1 Risk Statements
60-63-20/21/22
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H312 Harmful in contact with skin

H332 Harmful if inhaled

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:306.446g/mol
  • Molecular Formula:C9H10OS2
  • Compound Is Canonicalized:True
  • Exact Mass:306.219
  • Monoisotopic Mass:306.219
  • Complexity:503
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAA0YIAAAAAAAGDQAAAAGgAACAAAD0SggAICCAAABgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAAGIzPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
8. Question & Answer
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    Description Oxandrolone is a man-made steroid, similar to the naturally occurring steroid testosterone. Oxandrolone is an "anabolic" steroid that promotes the growth of muscle tissue. Oxandrolone is used to help you regain weight lost after surgery, severe trauma, or chronic infections. O...
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