1,4-bis(2,2-dimethylpropoxy)naphthalene

• ChemBase ID: 157664
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: CC(C)(C)COc1ccc(c2c1cccc2)OCC(C)(C)C
• Canonical SMILES: CC(COc1ccc(c2c1cccc2)OCC(C)(C)C)(C)C
• InChI: InChI=1S/C20H28O2/c1-19(2,3)13-21-17-11-12-18(22-14-20(4,5)6)16-10-8-7-9-15(16)17/h7-12H,13-14H2,1-6H3
• InChIKey: HTTAJYXYHYNRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2,2-dimethylpropoxy)naphthalene
• IUPAC Traditional name: 1,4-bis(2,2-dimethylpropoxy)naphthalene
• Synonyms: 1,4-Bis(2,2-dimethylpropoxy)naphthalene; 1,4-Dineopentyloxy-naphthalene; 1,4-双(2,2-二甲基丙氧基)苯; 1,4-二新戊氧基-萘

Database IDs

• CAS Number: 957761-01-2
• MDL Number: MFCD16660340
• PubChem SID: 162251801
• PubChem CID: 71312584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8919883
• LogD (pH = 7.4): 5.8919883
• Log P: 5.8919883
• Molar Refractivity: 91.7192 cm^3
• Polarizability: 37.699787 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 318 nm; λem 390 nm in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.5% (HPLC)
• Grade: for fluorescence; puriss.
• Empirical Formula (Hill Notation): C20H28O2