2-methyl-3-phenylprop-2-enal

• ChemBase ID: 106802
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C/C(=C\c1ccccc1)/C=O
• Canonical SMILES: O=C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: VLUMOWNVWOXZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylprop-2-enal; (2E)-2-methyl-3-phenylprop-2-enal
• IUPAC Traditional name: 2-propenal, 2-methyl-3-phenyl-
• Synonyms: α-METHYLCINNAMALDEHYDE; (E)-2-methyl-3-phenylacrylaldehyde; 2-Methyl-3-phenylpropenal; alpha-Methylcinnamaldehyde, predominantly (E); α-Methyl-trans-cinnamaldehyde; alpha-Methylcinnamaldehyde; α-甲基肉桂醛, 主体成分是 (E); α-甲基-反式-肉桂醛

Database IDs

• CAS Number: 101-39-3
• EC Number: 202-938-8
• MDL Number: MFCD00006976
• Beilstein Number: 507514
• PubChem SID: 162087329; 24847080
• PubChem CID: 5372813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3730204
• LogD (pH = 7.4): 2.3730204
• Log P: 2.3730204
• Molar Refractivity: 46.4916 cm^3
• Polarizability: 17.6281 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140°C/14mm; 148-149 °C/27 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.047 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.6050; n20/D 1.605(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GD6600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH=C(CH3)CHO
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05201455

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112275

Packaging
50, 500 g in glass bottle