2-aminopropan-1-ol; 2-methoxyethan-1-ol; propane-1,3-diol

• ChemBase ID: 145425
• Molecular Formular: C9H25NO5
• Molecular Mass: 227.2985
• Monoisotopic Mass: 227.17327291
• SMILES: CC(CO)N.COCCO.C(CO)CO
• Canonical SMILES: OCC(N)C.COCCO.OCCCO
• InChI: InChI=1S/C3H9NO.2C3H8O2/c1-3(4)2-5;1-5-3-2-4;4-2-1-3-5/h3,5H,2,4H2,1H3;4H,2-3H2,1H3;4-5H,1-3H2
• InChIKey: XVTJMTQHAYBRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropan-1-ol; 2-methoxyethan-1-ol; propane-1,3-diol
• IUPAC Traditional name: 2-aminopropanol; 2-methoxyethanol; propanediol
• Synonyms: Jeffamine® M-600; Polypropylene glycol 500 mono-2-aminoethyl mono-2-methoxyethyl ether; O-(2-Aminopropyl)-O′-(2-methoxyethyl)polypropylene glycol; O-(2-Aminopropyl)-O′-(2-methoxyethyl)polypropylene glycol 500; 聚丙二醇 500 单2-氨基乙基-单2-甲氧基乙醚; O-(2-氨丙基)-O′-(2-甲氧基乙基)聚丙二醇; O-(2-氨丙基)-O′-(2-甲氧基乙基)聚丙二醇 500

Database IDs

• CAS Number: 77110-54-4
• MDL Number: MFCD00147774
• PubChem SID: 24866292; 24846306; 162239631
• PubChem CID: 16211147

CALCULATED PROPERTIES

• Acid pKa: 15.136744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.908886
• LogD (pH = 7.4): -3.2041879
• Log P: -0.89898586
• Molar Refractivity: 20.6299 cm^3
• Polarizability: 8.402709 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 129 °C; 264.2 °F
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312-H315-H319; H302-H312-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Mol. Weight: average Mn ~600
• Linear Formula: CH3OCH2CH2O[CH(CH3)CH2O]nCH2CH(NH2)CH3

DETAILS

Sigma Aldrich - 422118

Packaging
100, 500 mL in glass bottle
Legal Information
Jeffamine is a registered trademark of Hunstman Petrochemical, LLC.

Sigma Aldrich - 09303

Legal Information
Jeffamine is a registered trademark of Hunstman Petrochemical, LLC.