1-methoxy-2-methylpropan-2-ol

• ChemBase ID: 151828
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: CC(C)(COC)O
• Canonical SMILES: COCC(O)(C)C
• InChI: InChI=1S/C5H12O2/c1-5(2,6)4-7-3/h6H,4H2,1-3H3
• InChIKey: MXUXZWFVAPTPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-methylpropan-2-ol
• IUPAC Traditional name: 1-methoxy-2-methylpropan-2-ol
• Synonyms: 1,1-Dimethyl-2-methoxyethanol; 1-Methoxy-2-methyl-2-propanol; 1-甲氧基-2-甲基-2-丙醇

Database IDs

• CAS Number: 3587-64-2
• EC Number: 000-000-0
• MDL Number: MFCD03701584
• PubChem SID: 24880429; 162245974
• PubChem CID: 77137

CALCULATED PROPERTIES

• Acid pKa: 14.613103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13159911
• LogD (pH = 7.4): 0.13159908
• Log P: 0.13159911
• Molar Refractivity: 28.3618 cm^3
• Polarizability: 11.260503 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116 °C(lit.); 115-116°C
• Flash Point: 27 °C; 27°C(80°F); 80.6 °F
• Density: 0.892; 0.892 g/mL at 25 °C(lit.)
• Refractive Index: 1.4044; n20/D 1.4044(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-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 1987 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%; 98+%
• Linear Formula: CH3C(CH3)(OH)CH2OCH3

DETAILS

Sigma Aldrich - 568228

Other Notes
Refrigerate
Packaging
25, 100 mL in Sure/Seal™