CAS 5244-34-8 Dithiaoctanediol (HCID 78904)

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Basic information

CAS: 5244-34-8
Standard SMILES: OCCSCCSCCO
InChIKey: PDHFSBXFZGYBIP-UHFFFAOYSA-N
Molecular formula: C6H14O2S2
Average molar mass: 182.3 g/mol
Monoisotopic mass: 182.04352169

Names & identifiers

Preferred name: Dithiaoctanediol
IUPAC: 2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethanol
English name: 3,6-Dithia-1,8-octanediol
Molecular formula: C6H14O2S2
Molecular weight: 182.3

Names & synonyms

3,6-Dithia-1,8-octanediol5244-34-8dithiaoctanediol1,2-Bis(2-hydroxyethylthio)ethaneEthylenedithioethanolEthanol, 2,2'-(1,2-ethanediylbis(thio))bis-Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-2,2'-EthylenedithiodiethanolEthanol, 2,2'-(ethylenedithio)di-KBC80263G6EINECS 226-045-83,6-dithiaoctan-1,8-diol

Show more names

DTODithia-1,8-octanDITHIOOCTANEDIOLDithioocataneDiol3,6-Dithia-1,8-octanLINDLAR CATALYST POISON1,2-Dithiocane-3,8-diol

1,10-Dioxa-4,7-dithiadecane1,8-Dihydroxy-3,6-dithiaoctane1,8-Dihydroxy-3,6-octanedithione1,2-Bis(.beta.-hydroxyethylthio)ethaneDITHIOTRIETHYLENE GLYCOLDTXSID90637401,2-Bis(beta-hydroxyethylthio)ethaneDI(.BETA.-HYDROXYETHYL)ETHYLENE DISULFIDE

Database identifiers

CAS: 5244-34-8
PubChem CID: 78904
DTXSID: DTXSID9063740
UNII: KBC80263G6
EC Number: 226-045-8
Nikkaji: J25.780J

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 91.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 10
Formal charge: 0
Complexity: 53.7

Experimental & physicochemical properties

CosmeticsSkin conditioning

Physicochemical properties

Melting point: 63 · 63-64 °C (lit.)
Boiling point: 170 °C/0.5 · 170 °C/0.5 mmHg (lit.)
Density: 1.097 · 1.097 (estimate)
refractive index: 1.539 · 1.5390 (estimate)
Flash point: 170 °C/1.3mm · 170°C/1.3mm
storage temp.: 2 · Sealed in dry,2-8°C
solubility: soluble in Methanol
form: solid
pka: 14.17 · 14.17±0.10(Predicted)
color: White to Almost white
BRN: 1739193 · 1739193
Cosmetics Ingredients Functions: SKIN CONDITIONING
InChI: 1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 112 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-

Status: Active Update: 28-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25477

Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesEye Irrit. 2 (99.1%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 1
tsca: TSCA listed
hs_code: 29309070
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H261
REACH Registrations: Active
Precautionary statements: P403-P501c

Chemistry & industry

Uses & manufacturing

Use ClassificationCosmetics -> Skin conditioning

General Manufacturing InformationEthanol, 2,2'-[1,2-ethanediylbis(thio)]bis-: ACTIVE

Applications · 2 items

Uses3,6-Dithia-1,8-octanediol has been used:as exogeneous chelator to evaluate a membrane-permeable copper-selective fluorescent sensor for imaging of kinetically labile copper poolsin asymmetric total synthesis of (+)-6-epi-castanospermine and polyhydroxylated alkaloid

General Description3,6-Dithia-1,8-octanediol is a secondary sulfur-based catalyst poison.