1,2,3-trimethoxy-5-methylbenzene

• ChemBase ID: 70235
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: c1(cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)C
• InChI: InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
• InChIKey: KCIZTNZGSBSSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethoxy-5-methylbenzene
• IUPAC Traditional name: 1,2,3-trimethoxy-5-methylbenzene
• Synonyms: 1,2,3-Trimethoxy-5-methylbenzene; 3,4,5-Trimethoxytoluene; 3,4,5-Trimethoxytoluene; 5-Methylpyrogallol trimethyl ether; 5-甲基邻苯三酚三甲醚; 3,4,5-三甲氧基甲苯

Database IDs

• CAS Number: 6443-69-2
• EC Number: 229-239-0
• MDL Number: MFCD00008397
• Beilstein Number: 1953791
• PubChem SID: 24853648; 162035958; 24889318
• PubChem CID: 80922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0136535
• LogD (pH = 7.4): 2.0136535
• Log P: 2.0136535
• Molar Refractivity: 50.4888 cm^3
• Polarizability: 19.65047 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26 °C(lit.); 34-38°C
• Boiling Point: 115-116°C/4mm; 117-118 °C/5 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C; 74°C(165°F)
• Density: 1.082; 1.082 g/mL at 25 °C(lit.)
• Refractive Index: 1.5230; n20/D 1.523(lit.); n20/D 1.527

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3O)3C6H2CH3

DETAILS

Sigma Aldrich - 227714

Packaging
10 g in glass bottle