4-formyl-2-methoxyphenyl acetate

• ChemBase ID: 26140
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(OC(=O)C)c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)C
• InChI: InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
• InChIKey: PZSJOBKRSVRODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl acetate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl acetate
• Synonyms: Acetyl vanillin; 4-Acetoxy-3-methoxybenzaldehyde; 4-Formyl-2-methoxyphenyl acetate; Vanillin acetate; 4-Formyl-2-methoxyphenyl acetate; Vanillin acetate; O-Acetylvanillin; 4-Acetoxy-3-methoxybenzaldehyde; 4-甲酰-2-甲氧基苯基醋酸酯; 乙酰香兰素; 4-乙酰氧基 -3-甲氧基苯甲醛

Database IDs

• CAS Number: 881-68-5
• EC Number: 212-920-1
• MDL Number: MFCD00003362
• Beilstein Number: 1963795
• PubChem SID: 160989447; 24855651; 24901471
• PubChem CID: 61229
• FEMA ID: 3108
• Council of Europe Number: 225
• Flavis Number: 9.035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1353378
• LogD (pH = 7.4): 1.1353378
• Log P: 1.1353378
• Molar Refractivity: 50.2376 cm^3
• Polarizability: 19.207785 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C; 76-78; 76-78°C; 77-79 °C(lit.)
• Organoleptic: balsam; floral

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 98%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3CO2C6H3-4-(CHO)-2-OCH3

DETAILS

Sigma Aldrich - 258601

Packaging
50, 250 g in poly bottle

Sigma Aldrich - W310808

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