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O,O-dimethyl O-[5-methyl-2-(propan-2-yl)cyclohexyl] phosphorothioate structure
O,O-dimethyl O-[5-methyl-2-(propan-2-yl)cyclohexyl] phosphorothioate structure

O,O-dimethyl O-[5-methyl-2-(propan-2-yl)cyclohexyl] phosphorothioate

CAS No.:147-14-8
Molecular Weight:578.08492
1. Names and Identifiers
1.1 Name
O,O-dimethyl O-[5-methyl-2-(propan-2-yl)cyclohexyl] phosphorothioate
1.2 Synonyms

AC1L4F5C dimethoxy-(5-methyl-2-propan-2-ylcyclohexyl)oxy-sulfanylidene- o,o-dimethyl o-p-menth-3-ylphosphorothioate o,o-dimethylphosphonothionate of menthol phosphorothioic acid, o,o-dimethyl o-p-menth-3-yl ester

1.3 CAS No.
147-14-8
1.4 CID
24182369
1.5 Molecular Formula
C15H21N3O (isomer)
1.6 Inchi
InChI=1/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2/rC32H16CuN8/c1-2-10-18-17(9-1)25-34-26(18)37-30-23-15-7-8-16-24(23)32-39-28-20-12-4-3-11-19(20)27(35-28)38-31-22-14-6-5-13-21(22)29(36-25)40(31)33-41(30)32/h1-16H/b36-25-,36-29-,37-26-,37-30-,38-27-,38-31-,39-28-,39-32-
1.7 InChkey
XCJYREBRNVKWGJ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C=CC2=C3[N-]C4=C5C=CC=CC5=C([N-]4)[N-]C6=NC(=NC7=NC(=C8C7=CCC=C8)N=C(C2=C1)[N-]3)C9=CC=CC=C96.[Cu]
2. 3D Conformer
3. Properties
3.1 Density
1.319
3.2 Melting Point
600℃ (dec.)
3.3 Boiling Point
292.4°C at 760 mmHg
4. Safety and Handling
4.1 Safety Statements
S24/25
4.2 Transport
ADD
5. 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

6. Computational chemical data
  • Molecular Weight:578.08492g/mol
  • Molecular Formula:C15H21N3O
  • Exact Mass:577.095044
  • Monoisotopic Mass:577.095044
  • Complexity:1490
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:53.4
  • Heavy Atom Count:41
  • 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:2
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