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Home> Hot Product Listed 1   > 1-Pyrrolidinecarboxylic acid, 2-benzoyl-, ethyl ester, (S)-
68526-86-3 structure

1-Pyrrolidinecarboxylic acid, 2-benzoyl-, ethyl ester, (S)-

Iupac Name:11-methyldodecan-1-ol
CAS No.:68526-86-3
Molecular Weight:200.36100
Molecular Formula:C20H28N2O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
InChkey
XUJLWPFSUCHPQL-UHFFFAOYSA-N
Canonical Smiles
CC(C)CCCCCCCCCCO
Properties
Vapour
0.00173mmHg at 25°C
Refractive Index
1.442
HS Code
2905199090
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
ADEKA Europe GmbH 2017
Akzo Nobel Surface Chemistry AB 2017
Ashland Services BV (0311) 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:200.36100g/mol
  • Molecular Formula:C20H28N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.4
  • Exact Mass:200.214
  • Monoisotopic Mass:200.214
  • Complexity:99.4
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:14
  • 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: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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