Butanedioic acid,2-...

Butanedioic acid,2-(pentylthio)- 5413-66-1

Butanedioic acid,2-(pentylthio)- 5413-66-1

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1 Gram

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  • Min.Order :1 Gram
  • Purity: 99%
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Butanedioic acid,2-(pentylthio)- 5413-66-1 98%

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

【Name】
Butanedioic acid,2-(pentylthio)-
【Iupac name】
2-pentylsulfanylbutanedioic acid
【CAS Registry number】
5413-66-1
【Synonyms】
Butanedioicacid, (pentylthio)- (9CI)
Succinic acid, (pentylthio)- (6CI,7CI,8CI)
NSC48910
NSC 7800
【Molecular Formula】
C9H16 O4 S (Products with the same molecular formula)
【Molecular Weight】
220.2859
【Inchi】
InChI=1/C9H16O4S/c1-2-3-4-5-14-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
【Canonical SMILES】
CCCCCSC(CC(=O)O)C(=O)O
Chemical and Physical Properties
【Density】
1.219g/cm3
【Boiling Point】
330.1°C at 760 mmHg
【Refractive Index】
1.518
【Flash Point】
153.4°C
【Computed Properties】
Molecular Weight:220.28594 [g/mol]
Molecular Formula:C9H16O4S
XLogP3-AA:1.8
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:8
Exact Mass:220.07693
MonoIsotopic Mass:220.07693
Topological Polar Surface Area:99.9
Heavy Atom Count:14
Formal Charge:0
Complexity:193
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Anion Count:2
Feature 3D Hydrophobe Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:209

 

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