1,1,1-trimethoxypropane

• ChemBase ID: 152155
• Molecular Formular: C6H14O3
• Molecular Mass: 134.17356
• Monoisotopic Mass: 134.09429431
• SMILES: CCC(OC)(OC)OC
• Canonical SMILES: CCC(OC)(OC)OC
• InChI: InChI=1S/C6H14O3/c1-5-6(7-2,8-3)9-4/h5H2,1-4H3
• InChIKey: ZGMNAIODRDOMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trimethoxypropane
• IUPAC Traditional name: 1,1,1-trimethoxypropane
• Synonyms: 1,1,1-Trimethoxypropane; Trimethyl orthopropionate; 1,1,1-三甲氧基丙烷; 原丙酸三甲酯

Database IDs

• CAS Number: 24823-81-2
• MDL Number: MFCD00043305
• Beilstein Number: 1736043
• PubChem SID: 24886853; 162246300
• PubChem CID: 141145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5257943
• LogD (pH = 7.4): 1.5257943
• Log P: 1.5257943
• Molar Refractivity: 34.864 cm^3
• Polarizability: 13.889778 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122 °C(lit.)
• Flash Point: 19 °C; 66.2 °F
• Density: 0.944 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.398

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319
• GHS Precautionary statements: P210-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 2

Product Information

• Purity: ≥95.0% (T)
• Linear Formula: CH3CH2C(OCH3)3

DETAILS

Sigma Aldrich - 75604

Packaging
25 mL in glass bottle