1,1,3-trimethoxybutane

• ChemBase ID: 151083
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: CC(CC(OC)OC)OC
• Canonical SMILES: COC(CC(OC)OC)C
• InChI: InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3
• InChIKey: OMAKZNALRADTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trimethoxybutane
• IUPAC Traditional name: 1,1,3-trimethoxy-butane
• Synonyms: 1,1,3-Trimethoxybutane; 3-Methoxybutyraldehyde dimethyl acetal; 1,1,3-三甲氧基丁烷; 3-甲氧基缩丁醛二甲缩醛

Database IDs

• CAS Number: 10138-89-3
• MDL Number: MFCD00008489
• PubChem SID: 162245241; 24896632
• PubChem CID: 24994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0433546
• LogD (pH = 7.4): 1.0433546
• Log P: 1.0433546
• Molar Refractivity: 38.7077 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: 157 °C(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.921 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.403(lit.)

Safety Information

• RTECS: EK7175000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-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 3271 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3CH(OCH3)CH2CH(OCH3)2

DETAILS

Sigma Aldrich - M13009

Packaging
25 g in glass bottle