- Product Details
Keywords
- Butanedioic acid,2-(pentylthio)-
- 5413-66-1
- 98%
Quick Details
- ProName: Butanedioic acid,2-(pentylthio)- 5413...
- CasNo: 5413-66-1
- Molecular Formula: C9H16 O4 S
- Appearance: Solid
- Application: Organic Chemicals
- DeliveryTime: according to client's demand quantity
- PackAge: as requested
- Port: SHANGHAI
- ProductionCapacity: 100 Kilogram/Month
- Purity: 99%
- Storage: room temperature
- Transportation: as requested
- LimitNum: 1 Gram
- Heavy metal: N/A
- Grade: Industrial Grade
Superiority
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