2-methoxyphenyl acetate

• ChemBase ID: 52449
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: COc1c(cccc1)OC(=O)C
• Canonical SMILES: COc1ccccc1OC(=O)C
• InChI: InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
• InChIKey: BHJHPYFAYGAPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyphenyl acetate
• IUPAC Traditional name: O-methoxyphenyl acetate
• Synonyms: Guaiacol acetate; GUAIACYL ACETATE; 2-Acetoxyanisole; 2-Methoxyphenyl acetate; 1-Acetoxy-2-methoxybenzene; O-Acetylguaiacol; 2-Methoxyphenyl acetate; 1-乙酰氧基-2-甲氧基苯; O-乙酰愈创木酚; 乙酸-2-甲氧基苯酯

Database IDs

• CAS Number: 15212-03-0; 613-70-7
• EC Number: 210-350-8
• MDL Number: MFCD00017221
• PubChem SID: 24901534; 162057212; 24860294
• PubChem CID: 61155
• FEMA ID: 3687
• Council of Europe Number: 552
• Flavis Number: 9.174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4228355
• LogD (pH = 7.4): 1.4228355
• Log P: 1.4228355
• Molar Refractivity: 43.6536 cm^3
• Polarizability: 17.282444 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C; 122-124 °C/18 mmHg(lit.); 122-124°C/18mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.129 g/ml; 1.129 g/mL at 25 °C(lit.); 1.13
• Refractive Index: n20/D 1.514(lit.)
• Organoleptic: musty; woody; walnut

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%; 99%
• Grade: NI
• Linear Formula: CH3CO2C6H4OCH3

DETAILS

MP Biomedicals - 05203545

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W368709

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 335177

Packaging
5 g in glass bottle