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Home> Encyclopedia >   /  Ester & Derivatives  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Agrochemical Intermediates
Deoxycorticosterone 21-Glucoside Tetraacetate structure
Deoxycorticosterone 21-Glucoside Tetraacetate structure

Deoxycorticosterone 21-Glucoside Tetraacetate

Iupac Name:diethoxymethoxyethane
CAS No.:122-51-0
Molecular Weight:148.2
1. Names and Identifiers
1.1 Name
Deoxycorticosterone 21-Glucoside Tetraacetate
1.2 CAS No.
122-51-0
1.3 CID
31214
1.4 Molecular Formula
C12H2Cl4N2O6 (isomer)
1.5 Inchi
InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3
1.6 InChkey
GKASDNZWUGIAMG-UHFFFAOYSA-N
1.7 Canonical Smiles
CCOC(OCC)OCC
1.8 Isomers Smiles
CCOC(OCC)OCC
2. Properties
3.1 Density
1.8±0.1 g/cm3
3.1 Melting point
?76 °C(lit.)
3.1 Refractive index
n20/D 1.391(lit.)
3.1 Vapour pressure
2.9 mm Hg ( 20 °C)
3.1 Precise Quality
148.109940
3.1 PSA
27.69000
3.1 logP
1.37950
3. Safety and Handling
4.1 Symbol
GHS02
4.1 Signal Word
Warning
4.1 Risk Statements
10-36-36/38
4.1 Safety Statements
16-26-37/39-36-45-36/39
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226
4.1 RIDADR
UN 2524 3/PG 3
4.1 Caution Statement
P210-P403 + P235
4.1 WGK Germany
1
4.1 RTECS
RM6475000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
Deoxycorticosterone 21-Glucoside Tetraacetate is an intermediate in the synthesis of Deoxycorticosterone 21-Glucoside (D232708). Deoxycorticosterone 21-Glucoside is a phytochemical component of Rhus coriaria L. (sumac) fruits.
6. Computational chemical data
  • Molecular Weight:148.2g/mol
  • Molecular Formula:C12H2Cl4N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:148.109944368
  • Monoisotopic Mass:148.109944368
  • Complexity:51.6
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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