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Home> Hot Product Listed P   > Propanoyl chloride, 2-methyl-3-(octadecylthio)-
72-63-9 structure

Propanoyl chloride, 2-methyl-3-(octadecylthio)-

Iupac Name:(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CAS No.:72-63-9
Molecular Weight:300.442
Molecular Formula:C19H27NO6 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
InChkey
XWALNWXLMVGSFR-HLXURNFRSA-N
Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4=CC(=O)C=CC34C
Properties
Melting Point
163 - 167 C
Refractive Index
1.572
HS Code
29329970
Safety and Handling
HazardClass
6.1(b)
PackingGroup
III
Transport
HAZARD
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:300.442g/mol
  • Molecular Formula:C19H27NO6
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:300.209
  • Monoisotopic Mass:300.209
  • Complexity:589
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCI AqBSAAAAAAAgAAAICAAAAEgAAAIAAQAAQAAEgAAIAYOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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