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

• ChemBase ID: 146211
• 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-DYWGDJMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-nona-2,6-dienal
• IUPAC Traditional name: (2E,6E)-nona-2,6-dienal
• Synonyms: trans,trans-2,6-Nonadienal; 反,反-2,6-壬二烯醛

Database IDs

• CAS Number: 17587-33-6
• EC Number: 241-557-1
• MDL Number: MFCD00209523
• PubChem SID: 162240410; 24901877
• PubChem CID: 636687
• FEMA ID: 3766
• Flavis Number: 5.172

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: 57 °C/0.6 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)
• Organoleptic: green; vegetable

Safety Information

• RTECS: RA5391720
• German water hazard class: 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CH=CHCH2CH2CH=CHCHO

DETAILS

Sigma Aldrich - W376604

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