2-Ethylhexanethiol
Basic information
- CAS
7341-17-5- Standard SMILES
CCCCC(CC)CS- InChIKey
UCJMHYXRQZYNNL-UHFFFAOYSA-N- Molecular formula
- C8H18S
- Average molar mass
- 146.3 g/mol
- Monoisotopic mass
- 146.11292175
Overview
2-Ethyl-1-hexanethiol is an alkanethiol.
Names & identifiers
- Preferred name
- 2-Ethylhexanethiol
- IUPAC
- 2-ethylhexane-1-thiol
- English name
- 2-Ethyl-1-hexanethiol
- Molecular formula
- C8H18S
- Molecular weight
- 146.29
Names & synonyms
2-Ethylhexanethiol2-Ethyl-1-hexanethiol7341-17-52-Ethylhexane-1-thiol1-Hexanethiol, 2-ethyl-2-Ethylhexyl Mercaptan9M9TA4S7BLEINECS 230-854-1FEMA NO. 3833DTXSID808640412-ETHYLHEXANETHIOL [FHFI]RefChem:471937
Show more names
UNII:9M9TA4S7BLEthylhexanethiolIso-octyl mercaptan2-ETHYL-1-HEXANETHIO2-Ethylhexan-1-thiol2-Ethylhexanethiol 97%
DTXCID50812594(+-)-2-ETHYLHEXANETHIOL2-ETHYLHEXANETHIOL, (+-)-230-854-12-EthylhexylmercaptanUNII-9M9TA4S7BLEthyl-1-hexanethiolMFCD00039654
Database identifiers
- CAS
7341-17-5- PubChem CID
- 110968
- DTXSID
DTXSID80864041- ChEBI
CHEBI:167084- UNII
- 9M9TA4S7BL
- EC Number
- 230-854-1
- Nikkaji
- J103.158I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 52.5
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.817-0.827
Flavoring AgentsEU Flavoring substances
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
178.00 to 182.00 °C. @ 760.00 mm Hg
178-182 °C
Melting Point-40.00 to -39.00 °C. @ 760.00 mm Hg
Refractive Index1.453-1.459
Physical Descriptioncolourless to pale yellow liquid
Physicochemical properties
- Melting point
- -40 °C · -40 °C
- Boiling point
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 77 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1-Hexanethiol, 2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29309090
- risk_code
- 36-43-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Hexanethiol, 2-ethyl-: ACTIVE
Applications
OccurrenceReported found in potato.
Uses2-Ethylhexanethiol can be used as a capping agent on the gold surface for the development of chemiresistive vapor sensors. It also forms a SAM on copper indium sulfide (CuInS2) which can be used as an active layer on organic electronic devices such as organic light emitting diodes (OLEDs) and solar cells.
General Description2-Ethylhexanethiol is an organothiol that forms a self-assembled monolayer (SAM) on a variety of surfaces such as metal oxides and metals. It modifies the surface by acting as a corrosion inhibitor and increases the stability of the surface.
Additional notes
DefinitionChEBI: 2-Ethyl-1-hexanethiol is an alkanethiol.
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Compound notes
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