1,5-Pentanedithiol

HCID 70236

Notes Reactions

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Basic information

CAS: 928-98-3
Standard SMILES: SCCCCCS
InChIKey: KMTUBAIXCBHPIZ-UHFFFAOYSA-N
Molecular formula: C5H12S2
Average molar mass: 136.3 g/mol
Monoisotopic mass: 136.03804238

Names & identifiers

Preferred name: 1,5-Pentanedithiol
IUPAC: pentane-1,5-dithiol
English name: 1,5-Pentanedithiol
Molecular formula: C5H12S2
Molecular weight: 136.28

Names & synonyms

1,5-PentanedithiolPentane-1,5-dithiol1,5-DimercaptopentaneUNII-R8RC3Q7T1WR8RC3Q7T1WEINECS 213-194-9NSC-516991,5-DITHIOLPENTANEDTXSID40239150NSC 51699RefChem:73553DTXCID60161641

Show more names

Pentan-1,5-dithiol1,5-diamyl mercapt1,5-diamyl mercaptan1,5-Pentanedithiol>

KMTUBAIXCBHPIZ-UHFFFAOYSA-N928-98-3MFCD00004908Pentamethylene dimercaptanpentamethylenedithiol1,5-pentanodithiolPentane-1,5-bisthiolpentamethylenedimercaptane

Database identifiers

CAS: 928-98-3
PubChem CID: 70236
DTXSID: DTXSID40239150
UNII: R8RC3Q7T1W
EC Number: 213-194-9
Nikkaji: J43.567H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 7
Formal charge: 0
Complexity: 25.3

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: -72 °C · -72 °C (lit.)
Boiling point: 107 · 107-108 °C/15 mmHg (lit.)
Density: 1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.519(lit.)
Flash point: 203 °F · 203 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform, Methanol (Slightly)
form: liquid
pka: 10.14 · 10.14±0.10(Predicted)
Specific Gravity: 1.016 · 1.016
color: Colourless
BRN: 1732335 · 1732335
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey: KMTUBAIXCBHPIZ-UHFFFAOYSA-N
SMILES: SCCCCCS
LogP: 2.685 · 2.685 (est)
CAS DataBase Reference: 928 · 928-98-3(CAS DataBase Reference)
FDA UNII: 8 RC3Q7T1W · R8RC3Q7T1W
NIST Chemistry Reference: 1 · 1,5-Pentanedithiol(928-98-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H332
Precautionary statements: 280 f-P403 · P280f-P403
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-20/21/22-20/22
Safety Statements: 36 · 36/37/39-26-36-9
RIDADR: 3334 · UN3334
WGK Germany: 3 · 3
F: 13 · 13
HazardClass: 9 · 9
HS Code: 29309070 · 29309070
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1,5-Pentanedithiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

F: 13
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: UN3334
hs_code: 29309070
risk_code: 36/37/38-20/21/22-20/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36/37/39-26-36-9
hazard_class: 9
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H332
Precautionary statements: P280f-P403

Chemistry & industry

Applications

Uses1,5-Pentanedithiol was used as a cross-linker in the preparation of colloidal Au/Ag multilayer films. It was also used as derivatization reagent in determination of organoarsenic compounds in fish by GC-MS analysis.