1,5-dimethoxycyclohexa-1,4-diene

• ChemBase ID: 142001
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: COC1=CCC=C(C1)OC
• Canonical SMILES: COC1=CCC=C(C1)OC
• InChI: InChI=1S/C8H12O2/c1-9-7-4-3-5-8(6-7)10-2/h4-5H,3,6H2,1-2H3
• InChIKey: MDBSJHGNFNKPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethoxycyclohexa-1,4-diene
• IUPAC Traditional name: 1,5-dimethoxycyclohexa-1,4-diene
• Synonyms: 1,5-Dimethoxy-1,4-cyclohexadiene; 1,5-二甲氧基-1,4-环己二烯

Database IDs

• CAS Number: 37567-78-5
• MDL Number: MFCD00956309
• PubChem SID: 162236233; 24883109
• PubChem CID: 4418508

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.44292074
• LogD (pH = 7.4): 0.44292074
• Log P: 0.44292074
• Molar Refractivity: 43.3906 cm^3
• Polarizability: 15.635774 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 45-52 °C/0.5 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.020 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4910(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H12O2

DETAILS

Sigma Aldrich - 641111

Packaging
5 g in glass bottle