(2E,6Z)-nona-2,6-dienal

• ChemBase ID: 149464
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CC/C=C\CC/C=C/C=O
• Canonical SMILES: CC/C=C\CC/C=C/C=O
• InChI: InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
• InChIKey: HZYHMHHBBBSGHB-ODYTWBPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6Z)-nona-2,6-dienal
• IUPAC Traditional name: (E,Z)-2,6-nonadienal
• Synonyms: Violet leaf aldehyde; trans-2,cis-6-Nonadienal; 反,顺-2,6-壬二烯醛; 反,顺-2,6-壬二烯醛; 反-2,顺-6-壬二烯醛

Database IDs

• CAS Number: 557-48-2
• EC Number: 209-178-6
• MDL Number: MFCD00007009
• PubChem SID: 24857729; 24901676; 162243629
• PubChem CID: 643731
• FEMA ID: 3377
• Council of Europe Number: 659
• Flavis Number: 5.058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6218877
• LogD (pH = 7.4): 2.6218877
• Log P: 2.6218877
• Molar Refractivity: 46.1611 cm^3
• Polarizability: 16.916483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/4mm; 94-95 °C/18 mmHg(lit.)
• Flash Point: 181.4 °F; 76°C(169°F); 83 °C
• Density: 0.86 g/mL at 25 °C(lit.); 0.866
• Refractive Index: 1.4740; n20/D 1.474(lit.)
• Organoleptic: waxy; green; violet; vegetable

Safety Information

• RTECS: RA5391800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 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; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 90+% (major isomer), remainder mainly trans,trans-isomer; 95%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CH=CHCH2CH2CH=CHCHO

DETAILS

Sigma Aldrich - W337706

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle

Sigma Aldrich - 294675

Packaging
1, 5 g in glass bottle