3-aminopropane-1,2-diol

• ChemBase ID: 69512
• Molecular Formular: C3H9NO2
• Molecular Mass: 91.10906
• Monoisotopic Mass: 91.06332853
• SMILES: C(C(CN)O)O
• Canonical SMILES: NCC(CO)O
• InChI: InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
• InChIKey: KQIGMPWTAHJUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropane-1,2-diol
• IUPAC Traditional name: 3-aminopropane-1,2-diol
• Synonyms: 3-aminopropane-1,2-diol; (±)-3-Amino-1,2-propanediol; 1-Amino-2,3-dihydroxypropane; 3-Aminopropane-1,2-diol 99%; 3-Amino-1,2-propanediol; 1-Amino-2,3-propanediol; 2,3-Dihydroxy-1-propylamine; (±)-3-氨基-1,2-丙二醇; (+/-)-3-氨基-1,2-丙二醇

Database IDs

• CAS Number: 616-30-8
• EC Number: 210-475-8
• MDL Number: MFCD00008140
• Beilstein Number: 1719121
• PubChem SID: 162035238; 24846294; 24891256
• PubChem CID: 73561

CALCULATED PROPERTIES

• Acid pKa: 14.010801
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8980155
• LogD (pH = 7.4): -3.7473752
• Log P: -1.9458958
• Molar Refractivity: 22.1736 cm^3
• Polarizability: 9.061876 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid (highly viscous)
• Boiling Point: 264-265 °C/739 mmHg(lit.); 264-265°C; 264-266°C/739mm
• Flash Point: 113 °C; 113°C; 186°C(366°F); 235.4 °F
• Density: 1.175; 1.175 g/mL at 25 °C(lit.); 1.186
• Refractive Index: 1.4920; n20/D 1.492(lit.); n20/D 1.494
• Hydrophobicity(logP): -1.484

Safety Information

• Storage Warning: Corrosive/Hygroscopic/Store under Argon; Hygroscopic; IRRITANT
• RTECS: TY2800000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 2735 8/PG 2

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: NH2CH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - A76001

Packaging
5, 25, 100 g in glass bottle