1,1,1-trimethoxybutane

• ChemBase ID: 146414
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: CCCC(OC)(OC)OC
• Canonical SMILES: CCCC(OC)(OC)OC
• InChI: InChI=1S/C7H16O3/c1-5-6-7(8-2,9-3)10-4/h5-6H2,1-4H3
• InChIKey: JAFMOTJMRSZOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trimethoxybutane
• IUPAC Traditional name: 1,1,1-trimethoxybutane
• Synonyms: 1,1,1-Trimethoxybutane; Trimethyl orthobutyrate; 1,1,1-三甲氧基丁烷; 原丁酸三甲酯

Database IDs

• CAS Number: 43083-12-1
• EC Number: 256-079-9
• MDL Number: MFCD00008480
• Beilstein Number: 1737319
• PubChem SID: 162240611; 24855388; 24886847
• PubChem CID: 123512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.970363
• LogD (pH = 7.4): 1.970363
• Log P: 1.970363
• Molar Refractivity: 39.465 cm^3
• Polarizability: 15.720697 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-147 °C(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404; n20/D 1.404(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3272 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Quality Level: PREMIUM
• Linear Formula: CH3CH2CH2C(OCH3)3

DETAILS

Sigma Aldrich - 254509

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 75571

Other Notes
Reagent for preparing cyclic 17,21-methyl orthobutyrates of corticoids1,2