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Home> Hot Product Listed M   > MOLPORT-005-345-354
512-34-5 structure

MOLPORT-005-345-354

Iupac Name:3,5,5-trimethylhexanoic acid
CAS No.:512-34-5
Molecular Formula:C24H35N5O2 (isomer)
Names and Identifiers
Synonyms

5-{[1-(5-methylfuran-2-yl)ethyl]sulfamoyl}thiophene-3-carboxylic acid AKOS017280805 MCULE-8630052343 T6860983 Z133813744

Inchi
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChkey
OILUAKBAMVLXGF-UHFFFAOYSA-N
Canonical Smiles
CC(CC(=O)O)CC(C)(C)C
Properties
Refractive Index
1.4278-1.4298
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
PackingGroup
III
Transport
3265
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:g/mol
  • Molecular Formula:C24H35N5O2
  • Compound Is Canonicalized:True
  • Exact Mass:158.131
  • Monoisotopic Mass:158.131
  • Complexity:133
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:11
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGISBAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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