5-(dimethoxymethyl)-1,2,3-trimethoxybenzene

• ChemBase ID: 148830
• Molecular Formular: C12H18O5
• Molecular Mass: 242.26832
• Monoisotopic Mass: 242.11542368
• SMILES: COc1cc(cc(c1OC)OC)C(OC)OC
• Canonical SMILES: COC(c1cc(OC)c(c(c1)OC)OC)OC
• InChI: InChI=1S/C12H18O5/c1-13-9-6-8(12(16-4)17-5)7-10(14-2)11(9)15-3/h6-7,12H,1-5H3
• InChIKey: PEZMUQHWXSFOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethoxymethyl)-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-(dimethoxymethyl)-1,2,3-trimethoxybenzene
• Synonyms: 3,4,5-Trimethoxybenzaldehyde dimethyl acetal; 3,4,5-三甲氧基苯甲醛二甲基缩醛

Database IDs

• CAS Number: 59276-37-8
• MDL Number: MFCD01321359
• PubChem SID: 24871657; 162243004
• PubChem CID: 4193578

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.6549113
• LogD (pH = 7.4): 1.6549113
• Log P: 1.6549113
• Molar Refractivity: 62.7958 cm^3
• Polarizability: 24.820915 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Physical Property

• Boiling Point: 180 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.147 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.514(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3O)3C6H2CH(OCH3)2

DETAILS

Sigma Aldrich - 479888

Packaging
25 mL in glass bottle