1-(dibutoxymethoxy)butane

• ChemBase ID: 111427
• Molecular Formular: C13H28O3
• Molecular Mass: 232.35962
• Monoisotopic Mass: 232.20384476
• SMILES: CCCCOC(OCCCC)OCCCC
• Canonical SMILES: CCCCOC(OCCCC)OCCCC
• InChI: InChI=1S/C13H28O3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h13H,4-12H2,1-3H3
• InChIKey: SGJBIFUEFLWXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dibutoxymethoxy)butane
• IUPAC Traditional name: 1-(dibutoxymethoxy)butane
• Synonyms: TRI-n-BUTYL ORTHOFORMATE; Tributyl orthoformate; Orthoformic acid tri-n-butyl ester; Tri-n-butyl orthoformate; 原甲酸三丁酯; 原甲酸三正丁基酯

Database IDs

• CAS Number: 588-43-2
• EC Number: 209-618-7
• MDL Number: MFCD00015250
• Beilstein Number: 1752526
• PubChem SID: 24886841; 162096868
• PubChem CID: 68521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7151384
• LogD (pH = 7.4): 4.7151384
• Log P: 4.7151384
• Molar Refractivity: 66.9592 cm^3
• Polarizability: 26.747885 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122 °C/15 mmHg(lit.); 247°C
• Flash Point: 192.2 °F; 89 °C; 89°C(192°F)
• Density: 0.872; 0.872 g/mL at 20 °C(lit.)
• Refractive Index: 1.4180; n20/D 1.418

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 97%
• Linear Formula: CH[O(CH2)3CH3]3

DETAILS

MP Biomedicals - 05219133

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 75540

Packaging
10 mL in glass bottle