CAS 88497-17-0 1,1-Propanedithiol (HCID 6428546)

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Basic information

CAS: 88497-17-0
Standard SMILES: CCC(S)S
InChIKey: NCNISYUOWMIOPI-UHFFFAOYSA-N
Molecular formula: C3H8S2
Average molar mass: 108.23 g/mol
Monoisotopic mass: 108.0067426

Names & identifiers

Preferred name: 1,1-Propanedithiol
IUPAC: propane-1,1-dithiol

Names & synonyms

1,1-propanedithiol1,1-dimercaptopropaneWXB7P88MHJFema No. 4670UNII-WXB7P88MHJ88497-17-0DTXSID7010158231,1-Propane dithiolRefChem:71140DTXCID30374680801-683-5NCNISYUOWMIOPI-UHFFFAOYSA-N

Show more names

Propanedithiolpropane-1,1-dithiol1,a1-aPropanedithiol161994-06-5SCHEMBL302698SCHEMBL3866609SCHEMBL4223006SCHEMBL5484702

Database identifiers

CAS: 88497-17-0
PubChem CID: 6428546
DTXSID: DTXSID701015823
UNII: WXB7P88MHJ
EC Number: 801-683-5
Nikkaji: J1.405.824I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 18

Experimental & physicochemical properties

Density1.014-1.016

Solubility · 2 items

Very slightly soluble in water

Soluble (in ethanol)

Boiling Point137-138 °C

Refractive Index1.490-1.501

Physical DescriptionClear colourless to light yellow liquid; Savoury sulfurous cooked onion aroma

Kovats Retention Index839

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.