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Home> Hot Product Listed T   > trans-1,3,5-Trimethylpiperidine
16215-21-7 structure

trans-1,3,5-Trimethylpiperidine

Iupac Name:butyl 3-sulfanylpropanoate
CAS No.:16215-21-7
Molecular Weight:162.247
Molecular Formula:C8H10CL4N2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3
InChkey
MGFFVSDRCRVHLC-UHFFFAOYSA-N
Canonical Smiles
CCCCOC(=O)CCS
Properties
Boiling Point
376.3°C at 760 mmHg
Vapour
0.136mmHg at 25°C
Refractive Index
n20/D 1.457(lit.)
Flash Point
107.1°C
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
26-36
Transport
UN 3334
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:162.247g/mol
  • Molecular Formula:C8H10CL4N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:162.071
  • Monoisotopic Mass:162.071
  • Complexity:93.6
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.3A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCCAAABAQI AACQCAAAAAAAAAAAAAEAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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