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

• ChemBase ID: 68878
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: C(C(CN(C)C)O)O
• Canonical SMILES: OCC(CN(C)C)O
• InChI: InChI=1S/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3
• InChIKey: QCMHUGYTOGXZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propane-1,2-diol
• IUPAC Traditional name: 3-(dimethylamino)propane-1,2-diol
• Synonyms: 3-(Dimethylamino)-1,2-propanediol; 3-(Dimethylamino)-1,2-propanediol; 3-二甲氨基-1,2-丙二醇

Database IDs

• CAS Number: 623-57-4
• EC Number: 210-802-4
• MDL Number: MFCD00004714
• PubChem SID: 24852622; 162034608
• PubChem CID: 79078

CALCULATED PROPERTIES

• Acid pKa: 13.998516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.085382
• LogD (pH = 7.4): -2.3545647
• Log P: -1.1302675
• Molar Refractivity: 32.2429 cm^3
• Polarizability: 12.719586 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-217 °C(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 1.004 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4609(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2NCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 210218

Packaging
25 mL in glass bottle