3D Mol Similar

Hexylamine

: Iupac Name：hexan-1-amine; CAS No.: 111-26-2; Molecular Weight：101.19000; Modify Date.: 2023-03-06 10:46; Introduction: colourless liquid Colorless to yellow liquid; fishy aroma. n-Hexylamine is a colorless, flammable liquid, slightly soluble in waterand soluble in alcohol and ether.ChEBI: A 6-carbon primary aliphatic amine.A water-white liquid with an amine-like odor. Flash point 85°F. Boiling point 132°F. Less dense than water and poorly soluble in swater. Hence floats on water. May be toxic by inhalation, ingestion or skin absorption. View more+

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1. Names and Identifiers

: 1.1 Name; Hexylamine; 1.2 Synonyms; 1-Aminohexane 1-Hexanamine 1-Hexanaminium 1-hexylamine aminohexane C16BET carboxymethyl-hexadecyl-dimethyl-ammonium betaine Carboxymethyl-hexadecyl-dimethyl-ammonium-betain cetyl betaine EINECS 203-851-8 H**n-hexylamine hexan-1-amine Hexan-1-amine, гексиламин, гексан-1-амин, 1-аминогексан, n-hexylamine, 1-Aminohexane hexanamine Hexylamin hexylamine,[liquid] Lonzaine 16S MFCD00008240 N,N-Dimethyl-N-hexadecylglycine n-C6H13NH2 N-hexadecyl-betaine n-hexyl amine n-hexylamine N-n-hexadecyl-N,N-dimethyl-glycin N-n-hexylamine NORMAL HEXYL AMINE Palmityldimethylbetaine Product HDN гексиламин, гексан-1-амин, 1-аминогексан, hexan-1-amine, n-hexylamine, 1-Aminohexane; View all

1.3 CAS No.: 111-26-2

1.4 CID: 8102

1.5 EINECS(EC#): 203-851-8

1.6 Molecular Formula: C6H15N (isomer)

1.7 Inchi: InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3

1.8 InChIkey: BMVXCPBXGZKUPN-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCN

1.10 Isomers Smiles: CCCCCCN

2. Properties

2.1 Density: 0.766g/mLat 25°C(lit.)

2.1 Melting point: −23°C(lit.)

2.1 Boiling point: 131-132°C(lit.)

2.1 Refractive index: n20/D 1.418(lit.)

2.1 Flash Point: 27 °C

2.2 Precise Quality: 101.12000

2.2 PSA: 26.02000

2.2 logP: 2.22570

2.2 Solubility: 14g/l

2.3 Viscosity: 10.06 mPa.s at 20 °C

2.4 VaporDensity: 3.49 (Air = 1)

2.5 Appearance: colourless liquid

2.6 Storage: Air Sensitive. Ambient temperatures.

2.7 Chemical Properties: colourless liquid

2.8 Color/Form: Clear colorless to slightly yellow

2.9 Decomposition: Upon decomposition it emits toxic fumes of NOx.

2.10 Heat of Combustion: -3.998X10+9 J/kmol

2.11 Heat of Vaporization: 36.54 kJ/mol (at boiling pt); 45.10 kJ/mol at 25 °C

2.12 HenrysLawConstant: 2.68e-05 atm-m3/mole

2.13 Odor: Fishy aroma

2.14 PH: pH of 1% w/v aqueous solution was 12.9 at 30 °C

2.15 pKa: 10.56(at 25℃)

2.16 Water Solubility: 14 g/L (20 oC)

2.17 Stability: Stable. Incompatible with acids, acid anhydrides, acid chlorides, carbon dioxide, strong oxidizing agents.

2.18 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Definition: ChEBI: A 6-carbon primary aliphatic amine.

3.2 Purification Methods: Dry with, and fractionally distil the hexylamine from, KOH or CaH2. Store away from CO2. [Beilstein 4 IV 709.] Hexylamine Preparation Products And Raw materials Preparation Products

3.3 Usage: n-Hexylamine isused in organic syntheses.

4. Safety and Handling

4.1 Symbol: GHS02, GHS05, GHS06, GHS09

4.1 Hazard Codes: C

4.1 Signal Word: Danger

4.1 Risk Statements: R10; R20/21/22; R35

4.1 Safety Statements: S26-S36/37/39-S45-S16

4.1 Packing Group: II

4.1 Hazard Class: 8

4.1 Hazard Declaration: H226-H301 + H311-H314-H411

4.1 RIDADR: UN 2734 8/PG 1

4.1 Caution Statement: P273-P280-P301 + P310-P305 + P351 + P338-P310

4.1 WGK Germany: 1

4.1 RTECS: MQ4540000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: A poison by intraperitoneal route. Moderately toxic by ingestion, inhalation, and skin contact. A severe skin and eye irritant. Dangerous fire hazard when exposed to heat or flame; can react with oxidizing materials. To fight fire, use alcohol foam, CO₂, dry chemical. Upon decomposition it emits toxic fumes of NO_x. See also AMINES.
Hazard Note: Irritant/Flammable/Corrosive/Air Sensitive
Hazard Codes:
C: Corrosive
F: Flammable
Xi: Irritant
Risk Statements about Hexylamine (111-26-2):
R10 Flammable.
R20/21/22 Harmful by inhalation, in contact with skin and if swallowed.
R35 Causes severe burns.
Safety Statements about Hexylamine (111-26-2):
S16 Keep away from sources of ignition - No smoking.
S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
Attention:
1. Storage: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
2. Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Avoid contact with heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.; View all

4.3 Sensitive: Air Sensitive

4.4 Toxicity

1.	eye-rbt 750 µg/24H SEV	85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,434.
2.	skn-rbt 500 mg open SEV	UCDS** Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 11/3 ,1971.
3.	eye-rbt 5 mg MOD	UCDS** Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 11/3 ,1971.
4.	orl-rat LD50:670 mg/kg	AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61.
5.	ihl-rat LCLo:500 ppm/4H	AEHLAU Archives of Environmental Health. 1 (1960),343.
6.	ipr-mus LDLo:16 mg/kg	CBCCT* “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 2 (1950),188.
7.	skn-rbt LD50:420 mg/kg	AEHLAU Archives of Environmental Health. 1 (1960),343.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1A

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H301 Toxic if swallowed H311 Toxic in contact with skin H314 Causes severe skin burns and eye damage H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,100M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

111-26-2Total: 67 Synthesis Route

66-25-1 70 Suppliers

111-26-2 53 Suppliers

Literatures:
Gross, Thoralf; Seayad, Abdul Majeed; Ahmad, Moballigh; Beller, Matthias Organic Letters, 2002 , vol. 4, # 12 p. 2055 - 2058
Yield: ~43%

646-14-0 8 Suppliers

111-26-2 53 Suppliers

Literatures:
UNIVERSITA' DEGLI STUDI DI MILANO; BENAGLIA, Maurizio; BONSIGNORE, Martina Patent: WO2014/37444 A1, 2014 ; Location in patent: Page/Page column 6 ;
Yield: ~99%

628-73-9 26 Suppliers

111-26-2 53 Suppliers

Literatures:
Cha, Jin Soon; Brown, Herbert C. Journal of Organic Chemistry, 1993 , vol. 58, # 15 p. 3974 - 3979
Yield: ~97%

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8. Other Information

8.0 Usage: 1-Hexylamine is used as corrosion inhibitors, emulsifiers and surfactants. It is used in dyes, rubber and pharmaceutical industries. It is also used to study the modification of alkanethlol monolayers in gas-phase surface reactions. It acts as an initiator in the ring opening polymerization of N-carboxyanhydride.

8.1 BRN: 1731298

8.2 Chemical Properties: colourless liquid

8.3 Chemical Properties: Colorless to yellow liquid; fishy aroma.

8.4 Chemical Properties: n-Hexylamine is a colorless, flammable liquid, slightly soluble in water and soluble in alcohol and ether.

8.5 Uses: n-Hexylamine is used in organic syntheses.

8.6 Uses: Toxic by ingestion, inhalation, and skin absorption. Flammable, moderate fire risk.

8.7 Definition: ChEBI: A 6-carbon primary aliphatic amine.

8.8 Aroma threshold values: High strength odor; fishy type, recommend smelling in a 0.10% solution or less

8.9 Synthesis Reference(s): The Journal of Organic Chemistry, 55, p. 2271, 1990 DOI: 10.1021/jo00295a002
Synthesis, p. 605, 1981

8.10 General Description: A water-white liquid with an amine-like odor. Flash point 85°F. Boiling point 132°F. Less dense than water and poorly soluble in swater. Hence floats on water. May be toxic by inhalation, ingestion or skin absorption.

8.11 Air & Water Reactions: Highly flammable. Slightly soluble in water.

8.12 Reactivity Profile: HEXYLAMINE neutralize acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.

8.13 Health Hazard: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.

8.14 Purification Methods: Dry with, and fractionally distil the hexylamine from, KOH or CaH2. Store away from CO2. [Beilstein 4 IV 709.]

9. Computational chemical data

Molecular Weight: 101.19000g/mol
Molecular Formula: C₆H₁₅N
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 101.120449483
Monoisotopic Mass: 101.120449483
Complexity: 27.4
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 26
Heavy Atom Count: 7
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: AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is Hexylamine and its properties? Apr 23 2024
Hexylamine is an alkylamine compound with the chemical formula CH3CH2CH2CH2CH2CH2NH2. It is a colorless liquid at room temperature and pressure, and is soluble in most organic solvents. Chemical Prope..
What is the medicinal value and dosage of Hexylamine in pharmaceuticals? Aug 28 2023
Hexylamine is a compound of significant medicinal value in the pharmaceutical field. So, what is the medicinal value and dosage of Hexylamine in pharmaceuticals? Let's find out together. Hexylamine is..
What is Hexylamine and its Applications? May 02 2023
Hexylamine, also known as 1-hexanamine, is a colorless or pale yellow liquid at room temperature and pressure. It has a distinct ammonia odor and is soluble in water to a certain extent, as well as mi..

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