1-(tert-butoxy)propan-2-ol

• ChemBase ID: 150830
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CC(COC(C)(C)C)O
• Canonical SMILES: CC(COC(C)(C)C)O
• InChI: InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3
• InChIKey: GQCZPFJGIXHZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)propan-2-ol
• IUPAC Traditional name: 1-(tert-butoxy)propan-2-ol
• Synonyms: Propylene glycol 1-tert-butyl ether; 1-tert-Butoxy-2-propanol; 丙二醇 1-叔丁基醚; 1-叔丁氧基-2-丙醇

Database IDs

• CAS Number: 57018-52-7
• EC Number: 406-180-0
• MDL Number: MFCD00077674
• Beilstein Number: 1734501
• PubChem SID: 162244990; 24866984
• PubChem CID: 92629

CALCULATED PROPERTIES

• Acid pKa: 14.852346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9049821
• LogD (pH = 7.4): 0.9049821
• Log P: 0.9049821
• Molar Refractivity: 37.5292 cm^3
• Polarizability: 14.934643 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-145 °C(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.874 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)

Safety Information

• RTECS: UB3772000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318
• GHS Precautionary statements: 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 1987 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: (CH3)3COCH2CH(OH)CH3

DETAILS

Sigma Aldrich - 433845

Packaging
1 L in glass bottle
250 mL in glass bottle