2-(propan-2-yloxy)ethan-1-ol

• ChemBase ID: 148786
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CC(C)OCCO
• Canonical SMILES: OCCOC(C)C
• InChI: InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
• InChIKey: HCGFUIQPSOCUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)ethan-1-ol
• IUPAC Traditional name: 2-isopropoxyethanol
• Synonyms: Ethylene glycol monoisopropyl ether; Isopropylglycol; 2-Isopropoxyethanol; 乙二醇单异丙醚; 乙二醇异丙醚; 2-异丙氧基乙醇

Database IDs

• CAS Number: 109-59-1
• EC Number: 203-685-6
• MDL Number: MFCD00002866
• Beilstein Number: 1732184
• PubChem SID: 24846786; 24881646; 162242961
• PubChem CID: 7996

CALCULATED PROPERTIES

• Acid pKa: 15.120638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2078304
• LogD (pH = 7.4): 0.2078304
• Log P: 0.2078304
• Molar Refractivity: 28.4722 cm^3
• Polarizability: 11.260503 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60°C
• Boiling Point: 143°C; 42-44 °C/13 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C; 45°C(113°F)
• Density: 0.903; 0.903 g/mL at 25 °C(lit.)
• Refractive Index: 1.4100; n20/D 1.41(lit.); n20/D 1.410

Safety Information

• RTECS: KL5075000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2929; UN1992
• German water hazard class: 1
• Hazard Class: 3; 6.1
• Packing Group: 2; III
• Risk Statements: 10-20/21-36; 20/21-36
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H332-H319; H312-H319-H332
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; 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
• RID/ADR: UN 2929 6.1/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: puriss.
• Linear Formula: (CH3)2CHOCH2CH2OH

DETAILS

Sigma Aldrich - 107891

Packaging
1, 2 L in glass bottle
25 mL in glass bottle