anthracen-9-ylmethyl 2,2-dimethylbutanoate

• ChemBase ID: 153030
• Molecular Formular: C21H22O2
• Molecular Mass: 306.39818
• Monoisotopic Mass: 306.16197994
• SMILES: CCC(C)(C)C(=O)OCc1c2ccccc2cc2c1cccc2
• Canonical SMILES: CCC(C(=O)OCc1c2ccccc2cc2c1cccc2)(C)C
• InChI: InChI=1S/C21H22O2/c1-4-21(2,3)20(22)23-14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-13H,4,14H2,1-3H3
• InChIKey: YTFIEFZFSGSAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracen-9-ylmethyl 2,2-dimethylbutanoate
• IUPAC Traditional name: anthracen-9-ylmethyl 2,2-dimethylbutanoate
• Synonyms: Poly(9-anthracenylmethyl methacrylate); 聚(甲基丙烯酸-9-蒽甲酯)

Database IDs

• PubChem SID: 162247170; 24880964
• PubChem CID: 58883119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.87008
• LogD (pH = 7.4): 5.87008
• Log P: 5.87008
• Molar Refractivity: 93.2292 cm^3
• Polarizability: 39.168926 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble
• Melting Point: 195 °C (dec.)(lit.)
• Transition Temperature: Tg 107 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - 579017

General description
Fluorescent polymer.
Packaging
100 mg in glass bottle