3D Mol Similar

n-hexylamine

: Nom de l'IUPAC：hexan-1-amine; Numéro CAS: 111-26-2; Masse moléculaire：101.19

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1. nom et identifiant

: 1.1 Nom du produit; n-hexylamine; 1.2 Synonymes; 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; Voir tous

1.3 Numéro CAS: 111-26-2

1.4 CID: 8102

1.5 Numéro EINECS: 203-851-8

1.6 Formule moléculaire: 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 Canonique SMILES: CCCCCCN

1.10 Isomérique SMILES: CCCCCCN

2. Propriétés

2.1 Densité: 0.766g/mLat 25°C(lit.)

2.2 Point de fusion: −23°C(lit.)

2.3 Point d'ébullition: 131-132°C(lit.)

2.4 Indice de réfraction: n20/D 1.418(lit.)

2.5 Point d'éclair: 27 °C

2.6 PSA: 26.02000

2.7 logP: 2.22570

2.8 Solubilité: 14g/l

2.9 Vapeur: 3.49 (Air = 1)

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

2.11 pKa: 10.56(at 25℃)

3. Sécurité et Manipulation

3.1 Marquage des marchandises dangereuses: C

3.2 Code de risque: R10; R20/21/22; R35

3.3 Catégorie de danger: 8

3.4 Description du danger: H226-H301 + H311-H314-H411

3.5 Wgk Allemagne: 1

3.6 RTECS: MQ4540000

4. 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

Voir tous

5. NMR Spectre

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,100M,liquid

Mass

Mass spectrum (electron ionization)

6. Route synthétique

111-26-2Total: 67 Route synthétique

66-25-1 70 Fournisseurs

111-26-2 53 Fournisseurs

Littérature:
Gross, Thoralf; Seayad, Abdul Majeed; Ahmad, Moballigh; Beller, Matthias Organic Letters, 2002 , vol. 4, # 12 p. 2055 - 2058
Quitter l'usine: ~43%

646-14-0 8 Fournisseurs

111-26-2 53 Fournisseurs

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

628-73-9 26 Fournisseurs

111-26-2 53 Fournisseurs

Littérature:
Cha, Jin Soon; Brown, Herbert C. Journal of Organic Chemistry, 1993 , vol. 58, # 15 p. 3974 - 3979
Quitter l'usine: ~97%

Voir tous

7. données chimiques calculées

Masse moléculaire: 101.19000g/mol
Formule moléculaire: 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==

8. questions et réponses

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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