(2Z)-4-methyl-2-phenylpent-2-enal

• ChemBase ID: 107662
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: CC(C)/C=C(\C=O)/c1ccccc1
• Canonical SMILES: O=C/C(=C\C(C)C)/c1ccccc1
• InChI: InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3
• InChIKey: ULRYRAHIBWLZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-methyl-2-phenylpent-2-enal; 4-methyl-2-phenylpent-2-enal
• IUPAC Traditional name: (2Z)-4-methyl-2-phenylpent-2-enal; 4-methyl-2-phenylpent-2-enal
• Synonyms: 4-Methyl-2-phenyl-2-pentenal, mixture of cis and trans; 4-METHYL-2-PHENYL-2-PENTENAL; 4-甲基-2-苯基-2-戊烯醛

Database IDs

• CAS Number: 26643-91-4
• EC Number: 247-869-4
• MDL Number: MFCD00051834
• PubChem SID: 162094841; 24901548
• PubChem CID: 5363896
• FEMA ID: 3200
• Council of Europe Number: 10366
• Flavis Number: 5.1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1606417
• LogD (pH = 7.4): 3.1606417
• Log P: 3.1606417
• Molar Refractivity: 55.6412 cm^3
• Polarizability: 21.316837 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C/0.7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.983 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.536(lit.)
• Organoleptic: chocolate

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥88%
• Grade: Halal; Kosher; NI
• Contains: 0.50% alpha tocopherol
• Linear Formula: (CH3)2CHCH=C(C6H5)CHO

DETAILS

MP Biomedicals - 05204523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W320005

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