(2E)-2-(phenylmethylidene)octanal

• ChemBase ID: 110564
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: CCCCCC/C(=C\c1ccccc1)/C=O
• Canonical SMILES: CCCCCC/C(=C\c1ccccc1)/C=O
• InChI: InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3
• InChIKey: GUUHFMWKWLOQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(phenylmethylidene)octanal; 2-(phenylmethylidene)octanal
• IUPAC Traditional name: hexyl cinnamic aldehyde; 2-(phenylmethylene)octanal
• Synonyms: (E)-2-benzylideneoctanal; alpha-Hexylcinnamaldehyde; α-Hexylcinnamaldehyde; α-HEXYLCINNAMIC ALDEHYDE; α-Hexyl cinnamaldehyde; 2-(Phenylmethylidene)octanal; Hexyl cinnamaldehyde; α-己基肉桂醛

Database IDs

• CAS Number: 101-86-0
• EC Number: 202-983-3
• MDL Number: MFCD00006989
• PubChem SID: 24901162; 162096199; 24857525
• PubChem CID: 1550884
• CHEBI ID: 55365
• Chemspider ID: 1267362
• FEMA ID: 2569
• Wikipedia Title: Hexyl_cinnamaldehyde
• Council of Europe Number: 129
• Flavis Number: 5.041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.595864
• LogD (pH = 7.4): 4.595864
• Log P: 4.595864
• Molar Refractivity: 69.4966 cm^3
• Polarizability: 26.86258 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.75 mg/L in water
• Boiling Point: 174-176 °C/15 mmHg(lit.); 308°C
• Flash Point: 113 °C; 235.4 °F
• Density: 0.95 g/mL; 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.55(lit.)
• Organoleptic: jasmine; lily; sweet

Safety Information

• RTECS: GD6560000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-43-53
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 85%
• Grade: Kosher; technical grade
• Contains: 0.075-0.300% BHT as stabilizer; 0.3 ppm butylated hydroxyanisole as stabilizer
• Linear Formula: C6H5CH=C[(CH2)5CH3]CHO

DETAILS

Sigma Aldrich - W256900

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 291285

Packaging
250 mL in glass bottle