(6Z)-non-6-enal

• ChemBase ID: 146793
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC/C=C\CCCCC=O
• Canonical SMILES: O=CCCCC/C=C\CC
• InChI: InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
• InChIKey: RTNPCOBSXBGDMO-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z)-non-6-enal
• IUPAC Traditional name: (6Z)-non-6-enal
• Synonyms: cis-6-Nonenal; 顺-6-壬烯醛

Database IDs

• CAS Number: 2277-19-2
• EC Number: 218-900-9
• MDL Number: MFCD00014683
• Beilstein Number: 2323664
• PubChem SID: 24901791; 162240985
• PubChem CID: 5362720
• FEMA ID: 3580
• Council of Europe Number: 661
• Flavis Number: 5.059

CALCULATED PROPERTIES

• Acid pKa: 17.739166
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6240642
• LogD (pH = 7.4): 2.6240642
• Log P: 2.6240642
• Molar Refractivity: 45.0678 cm^3
• Polarizability: 17.15133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/10mm; 87 °C/19 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F; 75°C(167°F)
• Density: 0.841 g/mL at 25 °C(lit.); 0.847
• Refractive Index: 1.4450; n20/D 1.442(lit.)
• Organoleptic: melon; citrus

Safety Information

• Storage Warning: Air Sensitive
• RTECS: RA8509200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-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: ≥92%; 94%
• Grade: FG; Halal; Kosher; NI
• Contains: 0.50% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: C2H5CH=CH(CH2)4CHO