2-methoxy-4-(prop-2-en-1-yl)phenyl acetate

• ChemBase ID: 109842
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: COc1cc(CC=C)ccc1OC(=O)C
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
• InChIKey: SCCDQYPEOIRVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(prop-2-en-1-yl)phenyl acetate
• IUPAC Traditional name: eugenyl acetate
• Synonyms: EUGENYL ACETATE; Eugenyl acetate; ACETO EUGENOL; 乙酸丁香酚酯

Database IDs

• CAS Number: 93-28-7
• EC Number: 202-235-6
• MDL Number: MFCD00026191
• PubChem SID: 162095920; 24901117
• PubChem CID: 7136
• FEMA ID: 2469
• Council of Europe Number: 210
• Flavis Number: 9.02

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5214062
• LogD (pH = 7.4): 2.5214062
• Log P: 2.5214062
• Molar Refractivity: 57.9409 cm^3
• Polarizability: 22.551723 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 281-286 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.079 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.518(lit.)
• Organoleptic: balsam; clove; fruity; sweet

Safety Information

• RTECS: SJ4550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-38; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C12H14O3

DETAILS

MP Biomedicals - 05214384

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W246905

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum