propane-1,2-diol

• ChemBase ID: 89668
• Molecular Formular: C3H8O2
• Molecular Mass: 76.09442
• Monoisotopic Mass: 76.0524295
• SMILES: OCC(C)O
• Canonical SMILES: OCC(O)C
• InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
• InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol; propylene glycol
• Synonyms: α-propylene glycol; 1,2-Dihydroxypropanl; methyl ethyl glycol (MEGl; methylethylene glycol; Pl; Sirlenl; Dowfrost; propane-1,2-diol; 1,2-Propanediol; (+/-)-Propylene glycol; 1,2-Propyleneglycol; (±)-Propylene glycol; 1,2-Dihydroxypropane; 1,2-Propanediol, ACS; Polypropylene glycol 3,000; Polypropylene glycol 4,000; Polypropylene glycol 400; Polypropylene glycol 1,000; Polypropylene glycol 2000; Propylenglycolum; Propylene Glycol; PROPYLENE GLYCOL, ACS GRADE; (S)-(+)-1,2-PROPANEDIOL; 1,2-Propanediol; PROPYLENE GLYCOL; Propylene glycol; 1,2-Propanediol; 1,2-丙二醇; 1,2-丙二醇, ACS; 聚丙二醇 3,000; 聚丙二醇 4,000; 聚丙二醇 400; 聚丙二醇 1000; 聚丙二醇 2,000; 1,2-丙二醇; 丙二醇; 丙二醇

Database IDs

• CAS Number: 25322-69-4; 57-55-6; 4254-15-3
• EC Number: 500-039-8; 200-338-0
• MDL Number: MFCD00084446; MFCD01779683; MFCD01779687; MFCD01779690; MFCD00064272; MFCD01779680
• Beilstein Number: 1340498
• Merck Index: 147855
• PubChem SID: 162076531; 24848147; 24867745; 24898528; 24849863; 24864713; 24887958; 24901410; 24847508
• PubChem CID: 1030
• CHEBI ID: 16997
• ATC CODE: QA16QA01
• CHEMBL: 286398
• Chemspider ID: 13835224
• FEMA ID: 2940
• Unique Ingredient Identifier: 6DC9Q167V3
• Wikipedia Title: Propylene_glycol
• Council of Europe Number: 4212
• E Number: E490

CALCULATED PROPERTIES

• Acid pKa: 14.470763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79210407
• LogD (pH = 7.4): -0.79210407
• Log P: -0.79210407
• Molar Refractivity: 18.9724 cm^3
• Polarizability: 7.5336413 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: fully miscible in acetone; fully miscible in chloroform; fully miscible in diethyl ether; fully miscible in ethanol; fully miscible in water; Miscible with water, acetone, chloroform. Soluble in ether
• Apperance: APHA: ≤10; Liquid
• Melting Point: -59°C (-74.2°F); -60 °C; -60 °C(lit.); -60°C; -60°C
• Boiling Point: 186-188°C; 187 °C(lit.); 187°C; 187.9 °C at 1013 hPa; 188.2°C (370.76°F)
• Flash Point: 103 °C (closed cup); 103 °C; 107°C(225°F); 194°C(381°F); 217.4 °F
• Auto Ignition Point: 400 °C at 1013 hPa; 779 °F
• Density: 1.002; 1.036; 1.036 g/cm3; 1.036 g/mL at 25 °C(lit.); 1.04 g/cm^3 at 20 °C
• Refractive Index: 1.4320; 1.4510; n20/D 1.431-1.433; n20/D 1.432(lit.); n20/D 1.433
• Vapor Pressure: .11 hPa at 20 °C; 0.08 mmHg ( 20 °C)
• Vapor Density: 2.62 (air = 1); 2.62 (vs air)
• Thermal Conductivity: 0.34 W/m-K (50% H2O @ 90°C)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic
• RTECS: TR6130000; TY2000000; TY6300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: R:30-36/37/38
• Safety Statements: S:7-25-26-37/39; S24 S25
• TSCA Listed: 是
• NFPA704:
  

  1

  0

  0
• Explode Limits: 12.5 %
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC; FDA 21 CFR (175.300); FDA 21 CFR (175.320); FDA 21 CFR (176.180); FDA 21 CFR (176.210)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); 98%; 98+%; 99%; 99.5%
• Grade: ACS; ACS reagent; analytical standard; Halal; Kosher; Ph Eur; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; SAJ special grade
• Packaging: ampule of 1000 mg
• Suitability: complies for appearance of solution; meets USP testing specifications
• Ignition Residue: <0.005% (as SO4); ≤0.005%; ≤0.005% (as SO4)
• Evaporation Residue: ≤0.005%
• Impurities: ≤0.0005 meq/g Titr. acid; ≤0.0005% heavy metals (as Pb); ≤0.002% free alkali (as NaOH); ≤0.003% free acid (as CH3COOH); ≤0.1% water; ≤0.2% water; ≤0.2% water (Karl Fischer); acidic reac. impurities, complies; organic volatile impurities, complies (GC); oxidizing substances, complies; reducing matter, complies; residual solvents, complies
• Cation Traces: Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤1 mg/kg; chloride (Cl-): ≤1 ppm; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤20 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: meets analytical specification of Ph. Eur., BP, USP
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to USP 1576708
• Linear Formula: CH3CH(OH)CH2OH

DETAILS

Sigma Aldrich - W294004

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - P4347

包装
4 L in poly bottle
500 mL in poly bottle

Sigma Aldrich - 82280

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 82280.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 134368

Packaging
1, 3 kg in poly bottle
17 kg in VerSA-Flow™
50 kg in comp drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 241229

Packaging
5, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 16033

Packaging
bottled under inert gas

Sigma Aldrich - 398039

Packaging
2 L in poly bottle
25, 500 mL in poly bottle

MP Biomedicals - 02151957

(1,2-Propanediol) 1 ml = approx. 1.04 g