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

• ChemBase ID: 107048
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: COc1ccc(/C=C/C)cc1OC
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3
• InChIKey: NNWHUJCUHAELCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4-(prop-1-en-1-yl)benzene; 1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene
• IUPAC Traditional name: methyl isoeugenol; isoeugenyl methyl ether
• Synonyms: 3,4-DIMETHOXYPROPENYLBENZENE; 1,2-Dimethoxy-4-propenylbenzene; 1,2-Dimethoxy-4-propenylbenzene; Isoeugenyl methyl ether; Methyl isoeugenol; trans-Methylisoeugenol; (E)-1,2-dimethoxy-4-(prop-1-en-1-yl)benzene; Isomethyleugenol; Methylisoeugenol; 4-Propenylveratrole; Methyl isoeugenol; 1,2-二甲氧基-4-丙烯基苯; 1,2-二甲氧基-4-丙烯基苯; 异丁香酚甲醚; 异丁香酚甲醚

Database IDs

• CAS Number: 6379-72-2; 93-16-3
• EC Number: 202-224-6
• MDL Number: MFCD00009282
• PubChem SID: 24901120; 162093266
• PubChem CID: 637776
• CHEBI ID: 6877
• Chemspider ID: 553362
• FEMA ID: 2476
• KEGG ID: C10478
• Wikipedia Title: Methyl_isoeugenol
• Council of Europe Number: 186
• Flavis Number: 4.013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7812405
• LogD (pH = 7.4): 2.7812405
• Log P: 2.7812405
• Molar Refractivity: 54.3442 cm^3
• Polarizability: 20.726831 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 98-100 °C(lit.)
• Boiling Point: 262-264 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.05 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.568(lit.)
• Organoleptic: spicy

Safety Information

• RTECS: CZ7000000
• German water hazard class: 2
• Safety Statements: R
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Halal; Kosher; NI
• Description: Isomers; mixture of isomers
• Linear Formula: CH3CH=CHC6H3(OCH3)2
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05202352

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W247618

Packaging
1 kg in poly bottle
1 sample in glass bottle
10 kg in poly drum
250 g in poly bottle

Sigma Aldrich - D136905

Packaging
5 g in glass bottle