1,3,3-trimethoxybutane

• ChemBase ID: 112007
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: COCCC(C)(OC)OC
• Canonical SMILES: COCCC(OC)(OC)C
• InChI: InChI=1S/C7H16O3/c1-7(9-3,10-4)5-6-8-2/h5-6H2,1-4H3
• InChIKey: DIQSNTFKLAYVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethoxybutane
• IUPAC Traditional name: 1,3,3-trimethoxybutane
• Synonyms: 1,3,3-TRIMETHOXYBUTANE; 4-Methoxy-2-butanone dimethyl acetal; 1,3,3-Trimethoxybutane; 4-甲氧基-2-丁酮二甲基缩醛; 1,3,3-三甲氧基丁烷

Database IDs

• CAS Number: 6607-66-5
• EC Number: 229-555-9
• MDL Number: MFCD00008478
• PubChem SID: 24851849; 162096823
• PubChem CID: 81084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87484235
• LogD (pH = 7.4): 0.87484235
• Log P: 0.87484235
• Molar Refractivity: 39.3107 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: 61-63 °C/20 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.41(lit.)

Safety Information

• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3C(OCH3)2CH2CH2OCH3

DETAILS

MP Biomedicals - 05222155

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 197882

Packaging
25 g in glass bottle