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

• ChemBase ID: 103020
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: COc1ccc(/C=C/C)cc1
• Canonical SMILES: C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
• InChIKey: RUVINXPYWBROJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(prop-1-en-1-yl)benzene; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
• IUPAC Traditional name: p-propenylanisole; anethole
• Synonyms: trans-Anethole; 4-Propenylanisole; trans-1-Methoxy-4-(1-propenyl)benzene; p-Propenylanisole; trans-ANETHOLE; para-methoxyphenylpropene' ; p-propenylanisol> ; isoestragol>; trans''-1-methoxy-4-(prop-1-enyl)benzene; Anethole; (E)-1-methoxy-4-(prop-1-en-1-yl)benzene; 1-Methoxy-4-(prop-1-en-1-yl)benzene; (E)-1-Methoxy-4-propenylbenzene; trans-4-Propenylanisole; 4-丙烯基茴香醚; 反式-1-甲氧基-4-(1-丙烯基)苯; 反式茴香脑; 反-茴香脑

Database IDs

• CAS Number: 4180-23-8; 104-46-1
• EC Number: 224-052-0
• MDL Number: MFCD00009284
• Beilstein Number: 774229
• Merck Index: 14643
• PubChem SID: 24847351; 24900856; 24846617; 162090311; 24846616
• PubChem CID: 637563
• CHEBI ID: 35616
• CHEMBL: 452630
• Chemspider ID: 553166
• FEMA ID: 2086
• KEGG ID: D02377
• Unique Ingredient Identifier: 21C2F5E8RE
• Wikipedia Title: Anethole
• Council of Europe Number: 183
• Flavis Number: 4.01

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9389117
• LogD (pH = 7.4): 2.9389117
• Log P: 2.9389117
• Molar Refractivity: 47.881 cm^3
• Polarizability: 18.23965 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21 °C(lit.); 20–21 °C; 20-23°C
• Boiling Point: 232-235°C; 234 °C; 81 °C at 2 mmHg; 234-237 °C(lit.)
• Flash Point: 195.8 °F; 91 °C; 96°C(205°F)
• Density: 0.98 g/ml; 0.988 g/mL at 25 °C(lit.); 0.991; 0.998 g/cm^3
• Refractive Index: 1.5610; n20/D 1.561; n20/D 1.561(lit.)
• Organoleptic: anise; spicy; sweet

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BZ9275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H317
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 95+%; 97%; 98%; 98+%; 99%
• Grade: analytical standard, for terpene analysis; Kosher; NI; primary reference standard; purum
• Contains: ~0.05% 4-tert-butylcatechol as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH=CHC6H4OCH3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02150378

1 ml = approx. 0.98 g

Sigma Aldrich - 117870

Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.
Packaging
25, 100 mL in glass bottle

Sigma Aldrich - W208604

Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.
Packaging
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in poly drum

Sigma Aldrich - 00130590

Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.

Sigma Aldrich - 10370

Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.

Sigma Aldrich - 10368

Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.