1,5,9,13-Tetrathiacyclohexadecane
Basic information
- CAS
295-91-0- Standard SMILES
C1CSCCCSCCCSCCCSC1- InChIKey
LIVCAIOLNUODDU-UHFFFAOYSA-N- Molecular formula
- C12H24S4
- Average molar mass
- 296.6 g/mol
- Monoisotopic mass
- 296.07608546
Names & identifiers
- Preferred name
- 1,5,9,13-Tetrathiacyclohexadecane
- IUPAC
- 1,5,9,13-tetrathiacyclohexadecane
- English name
- 1,5,9,13-Tetrathiacyclohexadecane
- Molecular formula
- C12H24S4
- Molecular weight
- 296.58
Names & synonyms
1,5,9,13-Tetrathiacyclohexadecane295-91-0D8Y0MCK1FHUNII-D8Y0MCK1FHNSC 295730NSC-295730TETRATHIA-16-CROWN-4DTXSID00183701RefChem:73413DTXCID00106192631-109-7NSC295730
Show more names
16-ANE-S4
SCHEMBL2852738AKOS0159131371,5,9,13-Tetrathiacyclohexadecane, 97%DB-04761116-Ane-S4; 1,5,9,13-tetrathiacyclododecane; 1,5,9,13-Tetrathiacyclohexadecan; 1,5,9,13-tetrathia-cyclohexadecane;
Database identifiers
- CAS
295-91-0- PubChem CID
- 326052
- DTXSID
DTXSID00183701- UNII
- D8Y0MCK1FH
- EC Number
- 631-109-7
- Nikkaji
- J667.287F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Melting point
- 57 · 57-58 °C (lit.)
- InChI
- 1S/C12H24S4/c1-5-13-7-2-9-15-11-4-12-16-10-3-8-14-6-1/h1-12H2
- InChIKey
- LIVCAIOLNUODDU-UHFFFAOYSA-N
- SMILES
- C1CSCCCSCCCSCCCSC1
- FDA UNII
- 8 Y0MCK1FH · D8Y0MCK1FH
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1,5,9,13-Tetrathiacyclohexadecane is a macrocyclic tetrathioether and forms complexes with heavy metals via reaction with heavy metal salts. 1,5,9,13-Tetrathiacyclohexadecane ([16]aneS4) reacts with [Ni(OH2)6][BF4]2 in MeNO2 in the presence of acetic anhydride to yield [Ni([16]aneS4)(OH2)2]2+.
General Description1,5,9,13-Tetrathiacyclohexadecane is a macrocyclic tetrathioether and forms complexes with heavy metals via reaction with heavy metal salts. 1,5,9,13-Tetrathiacyclohexadecane ([16]aneS4) reacts with [Ni(OH2)6][BF4]2 in MeNO2 in the presence of acetic anhydride to yield [Ni([16]aneS4)(OH2)2]2+.
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Related reactions
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Compound notes
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