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TRI-N-HEXYLAMINE
- Iupac Name：N,N-dihexylhexan-1-amine
- CAS No.: 102-86-3
- Molecular Weight：269.51
- Modify Date.: 2022-11-29 08:51
- Introduction: Tri-n-hexylamine, with the chemical formula C18H39N and CAS registry number 102-86-3, is an organic compound known for its applications as a phase transfer catalyst and a precursor in chemical synthesis. This clear colorless liquid, characterized by its long hydrocarbon chain and amine functional group, is commonly used in organic reactions involving quaternary ammonium salts and in the production of surfactants. Tri-n-hexylamine plays a crucial role in facilitating the transfer of reactants between immiscible phases, thereby enhancing reaction rates and yields in various chemical processes. Its amphiphilic nature makes it suitable for applications in emulsion polymerization and as a dispersant in pigment and dye formulations. Tri-n-hexylamine has also been explored for its potential use in corrosion inhibition and as a component in lubricants and cutting fluids.
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1. Names and Identifiers
- 1.1 Name
- TRI-N-HEXYLAMINE
- 1.2 Synonyms
1,1',1''-Nitrilotrihexane 1-Hexanamine,N,N-dihexyl 1-Hexanamine,N,N-dihexyl- EINECS 203-062-9 MFCD00009523 n,n-dihexyl-1-hexanamin N,N-Dihexyl-1-hexanamine N-TRIHEXYLAMINE TRIHEXYLAMINE Trihexylamine [Reagent for Ion-Pair Chromatography] tri-n-hexyl amine Tri-n-hexylamineHPLC
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- 1.3 CAS No.
- 102-86-3
- 1.4 CID
- 66022
- 1.5 EINECS(EC#)
- 203-062-9
- 1.6 Molecular Formula
- C18H39N (isomer)
- 1.7 Inchi
- InChI=1S/C18H39N/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3
- 1.8 InChIkey
- DIAIBWNEUYXDNL-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCCCN(CCCCCC)CCCCCC
- 1.10 Isomers Smiles
- CCCCCCN(CCCCCC)CCCCCC
2. Properties
- 2.1 Density
- 0.794 g/mL at 25 °C(lit.)
- 2.1 Melting point
- <-75°C
- 2.1 Boiling point
- 150-159 °C12 mm Hg(lit.)
- 2.1 Refractive index
- n20/D 1.442(lit.)
- 2.1 Flash Point
- >230 °F
- 2.2 Precise Quality
- 269.30800
- 2.2 PSA
- 3.24000
- 2.2 logP
- 6.02930
- 2.2 Solubility
- Insuluble (4.6E-3 g/L) (25 oC),
- 2.3 VaporDensity
- 9.3 (vs air)
- 2.4 Appearance
- Liquid
- 2.5 Storage
- Ambient temperatures.
- 2.6 pKa
- 10.46±0.50(Predicted)
- 2.7 Water Solubility
- Slightly miscible with water.
3. Safety and Handling
- 3.1 Symbol
- GHS07, GHS09
- 3.1 Hazard Codes
- Xn,N
- 3.1 Signal Word
- Warning
- 3.1 Risk Statements
- 22-36/37/38-51/53
- 3.1 Safety Statements
- 26-36-61
- 3.1 Packing Group
- III
- 3.1 Hazard Class
- 9
- 3.1 Hazard Declaration
- H302-H315-H319-H335-H411
- 3.1 RIDADR
- UN 3082 9/PG 3
- 3.1 Caution Statement
- P261-P273-P305 + P351 + P338
- 3.1 WGK Germany
- 3
- 3.1 Safety
-
Hazard Codes: 
Xn,
N
Risk Statements: 22-36/37/38-51/53
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-36-61
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3082 9/PG 3
WGK Germany: 3
HazardClass: 9
PackingGroup: III
- 3.2 Specification
-
1-Hexanamine,N,N-dihexyl- , its cas register number is 102-86-3. It also can be called Tri-n-hexylamine ; and N,N-Dihexylhexan-1-amine .
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin irritation, Category 2
Eye irritation, Category 2
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H411 Toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
102-86-3Total: 26 Synthesis Route
8. Other Information
- 8.0 Usage
- Tri-n-hexylamine is used as an extractant during isolation and purification of succinic acid from an escherichia coli fermentation broth in pharmaceutical industry. It is also used as an internal standard in screening of human hair specimens for designer drugs by ion mobility spectrometry. Further, it is involved in the synthesis of zinc oxide nanorods. In addition to this, it is used in the preparation of infrared luminescence nanohybrid films.
- 8.1 BRN
- 1755828
- 8.2 Manufacturing Info
- All other chemical product and preparation manufacturing|1-Hexanamine, N,N-dihexyl-: ACTIVE|Amines, tri-C6-12-alkyl: ACTIVE
9. Computational chemical data
- Molecular Weight: 269.51g/mol
- Molecular Formula: C18H39N
- Compound Is Canonicalized: True
- XLogP3-AA: 7.3
- Exact Mass: 269.308250248
- Monoisotopic Mass: 269.308250248
- Complexity: 127
- Rotatable Bond Count: 15
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 3.2
- Heavy Atom Count: 19
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB6AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAACAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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