1-methoxy-4-(prop-2-en-1-yl)benzene

• ChemBase ID: 107668
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: COc1ccc(CC=C)cc1
• Canonical SMILES: COc1ccc(cc1)CC=C
• InChI: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
• InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: tarragon
• Synonyms: Chavicol methyl ether; Estragole; 4-Allylanisole; 4-Allylanisole; Estragole; 1-methoxy-4-(2-propenyl)-benzene; estragol; estragon;p-allylanisole; chavicyl methylether; methylchavicol; chavicol methylether; isoanethole, 4-Allylanisole; Estragole; p-ALLYLANISOLE; 胡椒酚甲醚; 草蒿脑; 4-烯丙基苯甲醚; 4-烯丙基苯甲醚; 草蒿脑

Database IDs

• CAS Number: 140-67-0
• EC Number: 205-427-8
• MDL Number: MFCD00008653
• Beilstein Number: 1099454
• Merck Index: 143705
• PubChem SID: 24890706; 162094091; 24845877; 24901051; 24845878; 24860884
• PubChem CID: 8815
• CHEMBL: 470671
• Chemspider ID: 13850247
• FEMA ID: 2411
• KEGG ID: C10452
• Unique Ingredient Identifier: 9NIW07V3ET
• Wikipedia Title: Estragole
• Council of Europe Number: 184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9141452
• LogD (pH = 7.4): 2.9141452
• Log P: 2.9141452
• Molar Refractivity: 46.8085 cm^3
• Polarizability: 18.161896 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215-216 °C(lit.); 215-216°C; 216 °C; 95–96 °C at 12 mmHg
• Flash Point: 177.8 °F; 81 °C; 81°C(177°F)
• Density: 0.946 g/cm^3; 0.965; 0.965 g/mL at 25 °C(lit.)
• Refractive Index: 1.5210; n20/D 1.521; n20/D 1.521(lit.)
• Organoleptic: alcohol; herbaceous; green; minty; sweet; vanilla

Safety Information

• RTECS: BZ8225000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-40-68; 22-40-43-68; R:22-36/37/38
• Safety Statements: 26-36/37; 36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H341-H351-H227; H302-H317-H341-H351
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• 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: ≥97.0% (GC); ≥98%; ≥98.5% (GC); 98%
• Grade: analytical standard, for environmental analysis; analytical standard, for terpene analysis; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: H2C=CHCH2C6H4OCH3

DETAILS

MP Biomedicals - 05204532

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W241105

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

Sigma Aldrich - A29208

Packaging
25, 100 g in glass bottle