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

• ChemBase ID: 70546
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(=O)/C=C/c1c(cccc1)OC
• Canonical SMILES: O=C/C=C/c1ccccc1OC
• InChI: InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
• InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxyphenyl)prop-2-enal; 3-(2-methoxyphenyl)prop-2-enal
• IUPAC Traditional name: 2-methoxycinnamaldehyde; 3-(2-methoxyphenyl)prop-2-enal
• Synonyms: 3-(2-Methoxyphenyl)acrylaldehyde; 2-Methoxycinnamaldehyde, predominantly trans; o-METHOXYCINNAMALDEHYDE; (E)-3-(2-Methoxyphenyl)acrylaldehyde; o-Methoxycinnamaldehyde; 2-甲氧基肉桂醛，主要为反式; 邻甲氧基肉桂醛

Database IDs

• CAS Number: 60125-24-8; 1504-74-1
• EC Number: 216-131-3
• MDL Number: MFCD00007001
• PubChem SID: 24901536; 162036261; 24857378
• PubChem CID: 641298
• FEMA ID: 3181
• Council of Europe Number: 571
• Flavis Number: 5.048

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: 18.275408 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44.0-49.0 °C(lit.); 44-46 °C(lit.); 44-48 °C(lit.)
• Boiling Point: 128-130 °C/0.6 mmHg(lit.); 160-161 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Organoleptic: floral; spicy; sweet

Safety Information

• Storage Warning: IRRITANT
• RTECS: GD6590000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 95+%; 96%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3OC6H4CH=CHCHO

DETAILS

MP Biomedicals - 05204163

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W318108

Packaging
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in poly bottle
5 kg in fiber drum

Sigma Aldrich - 289019

Packaging
250 g in glass bottle
50 g in poly bottle