(2E)-5-methyl-2-phenylhex-2-enal

• ChemBase ID: 295285
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: CC(C)C/C=C(/C=O)\c1ccccc1
• Canonical SMILES: O=C/C(=C/CC(C)C)/c1ccccc1
• InChI: InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-
• InChIKey: YURDCJXYOLERLO-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-methyl-2-phenylhex-2-enal
• IUPAC Traditional name: (2E)-5-methyl-2-phenylhex-2-enal
• Synonyms: 5-Methyl-2-phenyl-2-hexenal; 5-甲基-2-苯基-2-己醛

Database IDs

• CAS Number: 21834-92-4
• EC Number: 244-602-3
• MDL Number: MFCD00036615
• Beilstein Number: 2043290
• PubChem SID: 180680816
• PubChem CID: 5370602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6052103
• LogD (pH = 7.4): 3.6052103
• Log P: 3.6052103
• Molar Refractivity: 60.2422 cm^3
• Polarizability: 23.163774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C/0.7mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5350

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%