ethane-1,2-diol; propane-1,2,3-triol; propane-1,2-diol

• ChemBase ID: 137687
• Molecular Formular: C8H22O7
• Molecular Mass: 230.25608
• Monoisotopic Mass: 230.13655304
• SMILES: CC(CO)O.C(CO)O.C(C(CO)O)O
• Canonical SMILES: OCC(CO)O.OCC(O)C.OCCO
• InChI: InChI=1S/C3H8O3.C3H8O2.C2H6O2/c4-1-3(6)2-5;1-3(5)2-4;3-1-2-4/h3-6H,1-2H2;3-5H,2H2,1H3;3-4H,1-2H2
• InChIKey: VKVYTKULMKDWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-diol; propane-1,2,3-triol; propane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol; ethylene glycol; glycerol
• Synonyms: Glycerol propoxylate-block-ethoxylate; 聚氧乙基聚氧丙基甘油醚

Database IDs

• CAS Number: 9082-00-2
• MDL Number: MFCD00132859
• PubChem SID: 24863266; 24863267; 162231949; 24863268
• PubChem CID: 16212396

CALCULATED PROPERTIES

• Acid pKa: 13.605499
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.839014
• LogD (pH = 7.4): -1.8390143
• Log P: -1.839014
• Molar Refractivity: 20.5161 cm^3
• Polarizability: 8.232059 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: <0.1 % (w/w) at 25 °C
• Flash Point: >113 °C; >235.4 °F
• Density: 1.013 g/mL at 25 °C; 1.017 g/mL at 25 °C; 1.02 g/mL at 25 °C
• Vapor Pressure: <0.3 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)
• Viscosity: 725 cP(25 °C)(lit.)

Safety Information

• RTECS: TQ8170000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: ethoxylate, 15%; ethoxylate, 5%; propoxylate, 85%; propoxylate, 95%
• Contains: 400-800 ppm BHT as inhibitor
• Mol. Weight: average Mn ~4,000; average Mn ~5,200; average Mn ~5,300
• Hydroxyl Value: 35 mg KOH/g
• Functionality: 2.5
• Empirical Formula (Hill Notation): C8H22O7

DETAILS

Sigma Aldrich - 373869

Packaging
250 g in poly bottle

Sigma Aldrich - 373885

Packaging
10, 250 g in poly bottle