2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol

• ChemBase ID: 103333
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: COc1c(O)ccc(/C=C/C)c1
• Canonical SMILES: C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
• InChIKey: BJIOGJUNALELMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol; 2-methoxy-4-(prop-1-en-1-yl)phenol
• IUPAC Traditional name: isoeugenol; propenylguaiacol; 2-methoxy-4-propenylphenol
• Synonyms: (E)-2-methoxy-4-(prop-1-en-1-yl)phenol; Isoeugenol; 2-Methoxy-4-propenylphenol; ISOEUGENOL; 4-hydroxy-3-methoxy-1-propenylbenzene; 4-propenylguaiacol; Isoeugenol, cis + trans; 2-Methoxy-4-(prop-1-en-1-yl)phenol; 2-甲氧基-4-丙烯基苯酚; 异丁香酚; 异丁香酚, 顺式+反式

Database IDs

• CAS Number: 97-54-1
• EC Number: 202-590-7
• MDL Number: MFCD00009285
• Beilstein Number: 1909602
• Merck Index: 145171
• PubChem SID: 24881222; 24895941; 24860806; 162090664; 24901116
• PubChem CID: 7338; 853433
• CHEBI ID: 18224
• ATC CODE: QN01AX94
• CHEMBL: 445206
• Chemspider ID: 7061
• FEMA ID: 2468
• KEGG ID: C10469
• Unique Ingredient Identifier: 5M0MWY797U
• Wikipedia Title: Isoeugenol
• Council of Europe Number: 172
• Flavis Number: 4.004

CALCULATED PROPERTIES

• Acid pKa: 10.013923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.635333
• LogD (pH = 7.4): 2.6342978
• Log P: 2.6353462
• Molar Refractivity: 49.8619 cm^3
• Polarizability: 18.808779 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: oily liquid
• Melting Point: -10°C; -10°C; 27 °C(lit.)
• Boiling Point: 132 °C/10 mmHg(lit.); 133°C; 266°C; 266-268°C
• Flash Point: 112 °C; 134°C(273°F); 233.6 °F
• Density: 1.077 g/ml; 1.077 g/mL at 25 °C; 1.08 g/ml; 1.080; 1.082 g/mL at 25 °C
• Refractive Index: 1.5770; n20/D 1.575(lit.); n20/D 1.577
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)
• Organoleptic: clove; sweet; woody; spicy

Safety Information

• RTECS: SL7875000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 22-36/37/38; 22-36/37/38-43; R:22
• Safety Statements: 26-36/37; R; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Gene Information: rat ... Ar(24208)
• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 98+%; 99%
• Grade: analytical standard, for environmental analysis; FG; Halal; Kosher; NI; purum
• Linear Formula: CH3OC6H3(CH=CHCH3)OH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05213642

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151358

1 ml = approx. 1.08 g

Sigma Aldrich - I17206

Packaging
5, 100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. I17206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W246808

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