5-methyl-2-phenylhex-2-enal

• ChemBase ID: 107660
• 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
• InChIKey: YURDCJXYOLERLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenylhex-2-enal
• IUPAC Traditional name: 5-methyl-2-phenylhex-2-enal
• Synonyms: 5-Methyl-2-phenyl-2-hexenal; 5-METHYL-2-PHENYL-2-HEXENAL; 5-甲基-2-苯基-2-己烯醛

Database IDs

• CAS Number: 21834-92-4
• EC Number: 244-602-3
• MDL Number: MFCD00036615
• PubChem SID: 162093743; 24901547
• PubChem CID: 5463934
• FEMA ID: 3199
• Council of Europe Number: 10365
• Flavis Number: 5.099

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

• Flash Point: 113 °C; 235.4 °F
• Density: 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.534(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: chocolate

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: (CH3)2CHCH2CH=C(C6H5)CHO

DETAILS

MP Biomedicals - 05204519

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W319902

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