2-methoxy-4-[(1Z)-3-oxoprop-1-en-1-yl]phenyl acetate

• ChemBase ID: 145658
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: CC(=O)Oc1ccc(cc1OC)/C=C\C=O
• Canonical SMILES: O=C/C=C\c1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3-
• InChIKey: VEKAJHBFBMWJKI-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(1Z)-3-oxoprop-1-en-1-yl]phenyl acetate
• IUPAC Traditional name: 2-methoxy-4-[(1Z)-3-oxoprop-1-en-1-yl]phenyl acetate
• Synonyms: 4-Acetoxy-3-methoxycinnamaldehyde, predominantly trans; 4-乙酰氧基-3-甲氧基肉桂醛，主要为反式结构

Database IDs

• CAS Number: 83071-67-4
• MDL Number: MFCD00239339
• PubChem SID: 24866767; 162239862
• PubChem CID: 7438513

CALCULATED PROPERTIES

• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4270598
• LogD (pH = 7.4): 1.4270598
• Log P: 1.4270598
• Molar Refractivity: 59.7301 cm^3
• Polarizability: 22.7148 Å^3

PROPERTIES

Physical Property

• Melting Point: 97-100 °C(lit.)
• Vapor Density: >0 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 95%
• Impurities: 2.46 wt. % diethyl ether
• Linear Formula: CH3CO2C6H3(OCH3)CH=CHCHO

DETAILS

Sigma Aldrich - 427543

Packaging
5 g in glass bottle