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Home> Hot Product Listed 2   > 2-Pentenenitrile,2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-hydroperoxy-4-methyl-, (Z)-
360-70-3 structure

2-Pentenenitrile,2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-hydroperoxy-4-methyl-, (Z)-

Iupac Name:[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,
17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CAS No.:360-70-3
Molecular Weight:428.64716
Molecular Formula:C15H17N5O2S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1
InChkey
JKWKMORAXJQQSR-MOPIKTETSA-N
Canonical Smiles
CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C
Isomers Smiles
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)
C
Properties
Melting Point
33-37℃
Refractive Index
1.524?
Alpha
32 o
Safety and Handling
Risk Statements
R40
Safety Statements
22-36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

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.

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

Computational chemical data
  • Molecular Weight:428.64716g/mol
  • Molecular Formula:C15H17N5O2S
  • XLogP3-AA:7.3
  • Exact Mass:428.329045
  • Monoisotopic Mass:428.329045
  • Complexity:680
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:6
  • 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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