1,2-dimethoxy-4-(prop-2-en-1-yl)benzene

• ChemBase ID: 106957
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: COc1ccc(CC=C)cc1OC
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
• InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: methyl eugenol
• Synonyms: Eugenol methyl ether; 3,4-DIMETHOXYALLYLBENZENE; 4-Allyl-1,2-dimethoxybenzene; Eugenyl methyl ether; Methyl eugenol; Methyleugenol; 4-Allyl-1,2-dimethoxybenzene; Allylveratrol; 4-Allylveratrol; Methyleugenol; Methyl eugenol; 4-allyl-1,2-dimethoxybenzene; 4-烯丙基-1,2-二甲氧基苯; 4-烯丙基-1,2-二甲氧基苯; 丁香酚甲醚; 甲基丁香酚; 甲基丁香酚

Database IDs

• CAS Number: 93-15-2
• EC Number: 202-223-0
• MDL Number: MFCD00008652
• Beilstein Number: 1910871
• PubChem SID: 24901119; 162093489; 24857155
• PubChem CID: 7127
• CHEBI ID: 4918
• CHEMBL: 108861
• Chemspider ID: 21106140
• FEMA ID: 2475
• KEGG ID: C10454
• Wikipedia Title: Methyl_eugenol
• Council of Europe Number: 185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.756474
• LogD (pH = 7.4): 2.756474
• Log P: 2.756474
• Molar Refractivity: 53.2717 cm^3
• Polarizability: 20.650806 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: -4 °C(lit.)
• Boiling Point: 254-255 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.98 g/cm^3; 1.036 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.534(lit.)
• Organoleptic: anise; apricot; banana; chocolate; cinnamon; clove; coconut; creamy; musty; oily; fruity; spicy; peach; plum; raspberry; sweet; vanilla; woody; green; earthy

Safety Information

• RTECS: CY2450000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38-40
• Safety Statements: 26-36/37/39; R
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: >98% (GC); ≥98%; 99%
• Grade: analytical standard; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: H2C=CHCH2C6H3(OCH3)2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05202038

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 284424

Packaging
5, 100 g in glass bottle

Sigma Aldrich - W247502

Biochem/physiol Actions
Taste at 1.5 ppm
Other Notes
Natural occurrence: Anise, banana, basil, cinnamon, cloves, nutmeg, plum, raspberry, peach, papaya, passionfruit, and apricot.
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum