4-formyl-2-methoxyphenyl 2-methylpropanoate

• ChemBase ID: 89677
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O=Cc1cc(c(cc1)OC(=O)C(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)C(C)C
• InChI: InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
• InChIKey: BGKAKRUFBSTALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 2-methylpropanoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 2-methylpropanoate
• Synonyms: Vanillin isobutyrate; Vanillin isobutyrate; 异丁酸香兰酯

Database IDs

• CAS Number: 20665-85-4
• EC Number: 243-956-6
• MDL Number: MFCD00169858
• PubChem SID: 162076540; 24901870
• PubChem CID: 539829
• FEMA ID: 3754
• Flavis Number: 9.811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.37886
• LogD (pH = 7.4): 2.37886
• Log P: 2.37886
• Molar Refractivity: 59.439 cm^3
• Polarizability: 22.871853 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.)
• Organoleptic: almond; cherry; chocolate; creamy

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher
• Linear Formula: (CH3)2CHCO2C6H3-2-(OCH3)-4-(CHO)

DETAILS

Sigma Aldrich - W375403

Biochem/physiol Actions
Odor at 1.0%
Taste at 5 ppm
Packaging
Packaged in glass bottles