(2E)-3-(4-methoxyphenyl)prop-2-enal

• ChemBase ID: 147437
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: COc1ccc(cc1)/C=C/C=O
• Canonical SMILES: COc1ccc(cc1)/C=C/C=O
• InChI: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
• InChIKey: AXCXHFKZHDEKTP-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)prop-2-enal; 3-(4-methoxyphenyl)prop-2-enal
• IUPAC Traditional name: 4-methoxycinnamaldehyde; 3-(4-methoxyphenyl)-2-propenal
• Synonyms: trans-p-Methoxycinnamaldehyde; trans-4-Methoxycinnamaldehyde; 3-(4-Methoxyphenyl)acrylaldehyde; 3-(4-methoxyphenyl)prop-2-enal; 4-甲氧基肉桂醛; 反式4-甲氧基肉桂醛

Database IDs

• CAS Number: 1963-36-6; 24680-50-0
• EC Number: 217-807-0
• MDL Number: MFCD00017343
• Beilstein Number: 1447540
• PubChem SID: 162241625; 24901784
• PubChem CID: 641294
• FEMA ID: 3567
• Council of Europe Number: 11919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8197987
• LogD (pH = 7.4): 1.8197987
• Log P: 1.8197987
• Molar Refractivity: 48.5977 cm^3
• Polarizability: 18.273094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-60 °C(lit.); 56-60°C; 57 - 59°C
• Boiling Point: 145 °C/7 mmHg(lit.); 160°C/3mm
• Flash Point: >110°C(230°F); 140 °F; 60 °C
• Hydrophobicity(logP): 1.968
• Organoleptic: cinnamon; creamy; herbaceous; floral; fruity; spicy

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95%; 95+%; 98+%
• Grade: NI
• Linear Formula: CH3OC6H4CH=CHCHO

DETAILS

Sigma Aldrich - W356700

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum