3-(Methylamino)propan-1,2-diol

3-(Methylamino)propane-1,2-diol

HCID 2734122

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Grundinformationen

CAS: 40137-22-2
Standard-SMILES: CNCC(O)CO
InChIKey: WOMTYMDHLQTCHY-UHFFFAOYSA-N
Summenformel: C4H11NO2
Durchschnittliche Molmasse: 105,14 g/mol
Monoisotopische Masse: 105,07897859

Überblick

3-methylamino-1,2-propanediol is a secondary amine.

Namen und Bezeichner

Bevorzugter Name: 3-(Methylamino)propane-1,2-diol
IUPAC: 3-(methylamino)propane-1,2-diol
Lokaler Name: 3-(Methylamino)propan-1,2-diol
Englischer Name: 3-Methylamino-1,2-propanediol
Summenformel: C4H11NO2
Molmasse: 105.14

Namen und Synonyme

40137-22-23-(Methylamino)propane-1,2-diol1,2-Propanediol, 3-(methylamino)-3-(methylamino)-1,2-propanediolEINECS 254-809-0DTXSID20903807EC 254-809-0RefChem:495518DTXCID101331841254-809-03-Methylamino-1,2-propanediolMFCD00082732

Weitere Namen anzeigen

3-METHYLAMINO-PROPANE-1,2-DIOL3-(methylamino)propane-1,2-dio3-(AMINOMETHYL)-1,2-PROPANEDIOL3-Methylamino-1,2-propanediol>1,2-Propanediol, 3-(methylamino)-N-Methyl-2,3-dihydroxypropylamine2,3-Dihydroxy-N-methylpropylamine

CHEMBL286961N-METHYL-3-AMINO-1,2-PROPANEDIOLSCHEMBL3373383-methylamino-1,2-propandiolN-methylamino-2,3-propanediol3-methylaminopropane-1,2-diolSCHEMBL1099322SCHEMBL3582402

Datenbank-Bezeichner

CAS: 40137-22-2
PubChem CID: 2734122
DTXSID: DTXSID20903807
ChEMBL: CHEMBL286961
ChEBI: CHEBI:140437
EC Number: 254-809-0
Nikkaji: J332.371D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,5
Polarare Oberfläche (TPSA): 52,5 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 7
Formalladung: 0
Komplexität: 40,7

Physikochemische Eigenschaften

Schmelzpunkt: 69 °C · 69°C (estimate)
Siedepunkt: 247 °C · 247 °C
Dichte: 1.095 g/mL · 1.095 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.476
Flammpunkt: 152 °C · 152 °C
storage temp.: Inert atmosphere,Room Temperature
pka: 14.09 · 14.09±0.20(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wichte: 1.0921 · 1.0921
PH: 11.5 · 11.5 (100g/l, H2O, 20℃)
Wasserlöslichkeit: miscible
BRN: 1733341 · 1733341
InChI: InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3
InChIKey: WOMTYMDHLQTCHY-UHFFFAOYSA-N
SMILES: C(O)C(O)CNC
CAS Datenbank: 40137 · 40137-22-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (33.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13372

3-(Methylamino)propane-1,2-diol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1A (33.9%)

Sicherheitsdaten

F: 3-10-34
wgk: 3
ridadr: 2735
hs_code: 29221980
risk_code: 36/37/38
Toxizität: LD50 orally in Rabbit: > 2000 mg/kg
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: 8
packing_group: II

Chemie und Industrie

Anwendungen

Verwenden3-Methylamino-1,2-propanediol is a reactive compound that is used in the synthesis of organic acids. It is also used as an intermediate in the manufacture of polyethylene glycols and particle coatings.

Darstellung · 1 Eintrag

synthetische3-Methylamino-1,2-propanediol (MAPD) is synthesized by reacting 3-chloro-1,2-propanediol (CPD) with monomethyl amine in alkaline environment by adding sodium hydroxide. Afterwards, the product undergoes a series of purification steps. N-Methyl-1-amino-2,3-propandiol (45A) Methylamine (172ml of a 40% solution in water, 2 mol) was cooled to 0 °C and 2,3-epoxy-1-propanol (25g, 0.34mol) was added at a rate to maintain the temperature at or below 10 °C. The mixture was stirred for 3 hours at 0 °C. Excess methylamine and water was evaporated in vacuo and the product was purified by distillation at 103-105 °C, at 0.5 mm Hg, to give the compound 3-Methylamino-1,2-propanediol.