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Home> Encyclopedia > Hot Product Listed 2   > 2-Cyclopentene-1-heptanoicacid
86994-47-0 structure

2-Cyclopentene-1-heptanoicacid

Iupac Name:(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl) 2-methylprop-2-enoate
CAS No.:86994-47-0
Molecular Weight:462.207
Molecular Formula:C23H30N2O2 (isomer)
Names and Identifiers
Synonyms

(?à)-2-Cyclopentene-1-heptanoicacid Aleprylic acid dl-Aleprylic acid

Inchi
InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3
InChkey
QJNMSQFOKUQZBA-UHFFFAOYSA-N
Canonical Smiles
CC(=C)C(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Properties
Density
1.32
Boiling Point
731.4°Cat760mmHg
Refractive Index
1.351
HS Code
2916140000
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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:462.207g/mol
  • Molecular Formula:C23H30N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:462.05
  • Monoisotopic Mass:462.05
  • Complexity:624
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwMcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAACAAADBSggBICCAAABgCI AgDSCAAAAAAAAAAAAAEAAEABFAIAIQACQAAEAAADIIGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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