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Piperidinium, 1,1-dibutyl-, bromide structure
Piperidinium, 1,1-dibutyl-, bromide structure

Piperidinium, 1,1-dibutyl-, bromide

Iupac Name:4-acetyloxy-3,5-dimethoxybenzoic acid
CAS No.:6318-20-3
Molecular Weight:240.211
1. Names and Identifiers
1.1 Name
Piperidinium, 1,1-dibutyl-, bromide
1.2 CAS No.
6318-20-3
1.3 CID
225680
1.4 Molecular Formula
C11H16O2 (isomer)
1.5 Inchi
InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)
1.6 InChkey
VEJHIZHVFWVWRQ-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC
1.8 Isomers Smiles
CC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
190-191°C
3.2 Refractive Index
1.529
4. 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

5. Computational chemical data
  • Molecular Weight:240.211g/mol
  • Molecular Formula:C11H16O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:240.063
  • Monoisotopic Mass:240.063
  • Complexity:276
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:82.1A^2
  • Heavy Atom Count:17
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCI AiDSCAACCAAkIAAAiAEGiMgNJzKENRqCeyKlwBUKuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAA AA==
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