1,6-Hexanedithiol
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Basic information
- CAS
1191-43-1- Standard SMILES
SCCCCCCS- InChIKey
SRZXCOWFGPICGA-UHFFFAOYSA-N- Molecular formula
- C6H14S2
- Average molar mass
- 150.3 g/mol
- Monoisotopic mass
- 150.05369279
Overview
1,6-Hexanedithiol is an alkanethiol.
Names & identifiers
- Preferred name
- 1,6-Hexanedithiol
- IUPAC
- hexane-1,6-dithiol
- English name
- 1,6-Hexanedithiol
- Molecular formula
- C6H14S2
- Molecular weight
- 150.31
Names & synonyms
1,6-HEXANEDITHIOL1191-43-1Hexane-1,6-dithiol1,6-DimercaptohexaneHexamethylene dimercaptan1,6-Hexane dithiolFEMA No. 3495RWN7RM884ENSC-29031DTXSID60152317RefChem:73634DTXCID9074808
Show more names
FEMA 3495Hexanedithiolusafuctl-72Hexamethyle1,6-hexanethiol1,6-HEXANDITHIOL1,6-Hexanedithio
214-735-11,6-HexanedimercaptanUSAF uctl-721,6-HexamethylenedithiolMFCD00004910Hexanedithiol-(1,6)NDR-139hexamethylendithiol
Database identifiers
- CAS
1191-43-1- PubChem CID
- 14491
- DTXSID
DTXSID60152317- ChEBI
CHEBI:173638- UNII
- RWN7RM884E
- EC Number
- 214-735-1
- Nikkaji
- J40.600G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 31.5
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (1,6-Hexanedithiol) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT, SOLVENT OR VEHICLE -> FDA Substance added to food
Density0.983-0.995
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscible in fat
(in ethanol)
Boiling Point
118.00 to 119.00 °C. @ 15.00 mm Hg
242-243 °C; 118-119 °C (15 mm Hg)
Melting Point-21.00 °C. @ 760.00 mm Hg
Refractive Index1.511-1.5140
Physicochemical properties
- Melting point
- -21 °C · -21 °C (lit.)
- Boiling point
- 118 · 118-119 °C/15 mmHg (lit.)
- Density
- 0.983 g/mL · 0.983 g/mL at 25 °C (lit.)
- vapor pressure
- 1 mm · ~1 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.511(lit.)
- FEMA
- 3495 · 3495 | 1,6-HEXANEDITHIOL
- FLAVIS Number
- 12.067 · 12.067 | Hexane-1,6-dithiol
- Flash point
- 195 °F · 195 °F
- storage temp.
- RT, stored under nitrogen
- pka
- 10.17 · 10.17±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 0.99 · 0.99
- color
- Clear colorless to slightly yellow
- Odor
- 0.1 % · at 0.10 % in propylene glycol. burnt fatty meaty fungal sulfurous
- Odor Type
- burnt
- biological source
- synthetic
- Water Solubility
- Not miscible in water.
- JECFA Number
- 540 · 540
- BRN
- 1732507 · 1732507
- Major Application
- flavors and fragrances
- InChI
- 1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
- InChIKey
- SRZXCOWFGPICGA-UHFFFAOYSA-N
- SMILES
- SCCCCCCS
- LogP
- 2.8 · 2.80
- CAS DataBase Reference
- 1191 · 1191-43-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 1 · 1,6-HEXANEDITHIOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 RM884E · RWN7RM884E
- NIST Chemistry Reference
- 1 · 1,6-Hexanedithiol(1191-43-1)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302+H312+H332-H315-H319
- Precautionary statements
- 210 e-P280a-P370+P378a-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 23 · 23-24/25-36/37/39-26
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- RTECS
- 3500000 · MO3500000
- F
- 13 · 13
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 10 · 10 - Combustible liquids
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
This chemical does not meet GHS hazard criteria for 69.1% (67 of 97) of all reports.
Warning
H302 (30.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 97 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,6-Hexanedithiol
1,6-Hexanedithiol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (30.9%)
Safety data
- F
- 13
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- rtecs
- MO3500000
- ridadr
- 2810
- hs_code
- 29309090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 23-24/25-36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227-H302+H312+H332-H315-H319
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported found in boiled beef.
Uses1,6-Hexanedithiol is used in self-assembled monolayers (SAMs). It is used in synthetic rubber and food with spices. It is also used in Food Flavor, Tobacco Flavor, Blending edible flavors: Beef, poultry soup .
UsesHDT can be used to functionalize molybdenum disulphide (MoS2), which can be used as a two dimensional transition metal dichalcogenide (TMD) in electronics and optoelectronic devices. It forms a SAM on gallium arsenic (GaAs) doped cadmium sulfide (CdS) quantum dots (QDs), which can be used for biosensors and solar applications. It can also be used to immobilize gold nanoparticles (AuNPs) for potential usage in biomedical and bioanalytical applications.
General Description1,6-Hexanedithiol (HDT) is a long chained bi-functional alkanethiol with 6 carbon atoms structured in a zig-zag pattern, which forms a tetrahedral configuration. It forms a self-assembled monolayer (SAM) on a variety of substrates and immobilizes the surface atoms.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 1,6-Hexanedithiol is an alkanethiol.
Related reactions
2 records
Compound notes
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