(4-methoxyphenyl)methyl formate

• ChemBase ID: 135672
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: COc1ccc(cc1)COC=O
• Canonical SMILES: COc1ccc(cc1)COC=O
• InChI: InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
• InChIKey: XPDORSROGAZEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methyl formate
• IUPAC Traditional name: (4-methoxyphenyl)methyl formate
• Synonyms: 4-Methoxybenzyl formate; Anisyl formate; p-Anisyl formate; Anisyl formate; 4-甲氧基苯甲醇甲酸酯; 甲酸大茴香酯; 甲酸茴香酯

Database IDs

• CAS Number: 122-91-8
• EC Number: 204-582-9
• MDL Number: MFCD00021045
• PubChem SID: 24900861; 162229945
• PubChem CID: 61054
• FEMA ID: 2101
• Council of Europe Number: 354
• Flavis Number: 9.087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4406515
• LogD (pH = 7.4): 1.4406515
• Log P: 1.4406515
• Molar Refractivity: 43.9981 cm^3
• Polarizability: 17.296322 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.035 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)
• Organoleptic: floral; sweet

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%
• Grade: FG; Halal; Kosher; natural (US); NI
• Linear Formula: HCO2CH2C6H4OCH3

DETAILS

Sigma Aldrich - W210102

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