1-tert-butyl-3,3,6,6-tetramethoxycyclohexa-1,4-diene

• ChemBase ID: 138029
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: CC(C)(C)C1=CC(C=CC1(OC)OC)(OC)OC
• Canonical SMILES: COC1(OC)C=CC(C(=C1)C(C)(C)C)(OC)OC
• InChI: InChI=1S/C14H24O4/c1-12(2,3)11-10-13(15-4,16-5)8-9-14(11,17-6)18-7/h8-10H,1-7H3
• InChIKey: QRNHSFLVOLRNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,3,6,6-tetramethoxycyclohexa-1,4-diene
• IUPAC Traditional name: 1-tert-butyl-3,3,6,6-tetramethoxycyclohexa-1,4-diene
• Synonyms: 1-tert-Butyl-3,3,6,6-tetramethoxy-1,4-cyclohexadiene; 1-叔丁基-3,3,6,6-四甲氧基-1,4-环己二烯

Database IDs

• CAS Number: 134962-83-7
• MDL Number: MFCD00191891
• PubChem SID: 162232288
• PubChem CID: 3877785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2618957
• LogD (pH = 7.4): 3.2618957
• Log P: 3.2618957
• Molar Refractivity: 72.4083 cm^3
• Polarizability: 28.07706 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 102 °C; 215.6 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• 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: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H24O4