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Cyclopropane,1,1,2,2-tetramethoxy- structure
Cyclopropane,1,1,2,2-tetramethoxy- structure

Cyclopropane,1,1,2,2-tetramethoxy-

Iupac Name:(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CAS No.:521-18-6
Molecular Weight:290.44
1. Names and Identifiers
1.1 Name
Cyclopropane,1,1,2,2-tetramethoxy-
1.2 Synonyms

Cyclopropanedione,bis(dimethyl acetal) (8CI)

1.3 CAS No.
521-18-6
1.4 CID
10635
1.5 EINECS(EC#)
245-554-6
1.6 Molecular Formula
C32H55NAO12S (isomer)
1.7 Inchi
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
1.8 InChkey
NVKAWKQGWWIWPM-ABEVXSGRSA-N
1.9 Canonical Smiles
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
1.10 Isomers Smiles
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
2. 3D Conformer
3. Properties
3.1 Density
0.898
3.2 Melting Point
178-183 °C
3.3 Boiling Point
409°Cat760mmHg
3.4 Refractive Index
1.4709 (estimate)
3.5 Flash Point
226.1°C
3.6 Alpha
27 o
4. Safety and Handling
4.1 Risk Statements
61-40-39/23/24/25-23/24/25-11
4.2 Safety Statements
53-36/37/39-45-36/37-16
4.3 HazardClass
6.1
4.4 PackingGroup
II
4.5 Transport
UN1230 - class 3 - PG 2 - Methanol, solution
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

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:290.44g/mol
  • Molecular Formula:C32H55NAO12S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:290.225
  • Monoisotopic Mass:290.225
  • Complexity:459
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:21
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAI AIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAIAADAAA AA==
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