(2E)-undec-2-enal

• ChemBase ID: 111303
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: CCCCCCCC/C=C/C=O
• Canonical SMILES: CCCCCCCC/C=C/C=O
• InChI: InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3
• InChIKey: PANBRUWVURLWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-undec-2-enal; undec-2-enal
• IUPAC Traditional name: (2E)-undec-2-enal; undec-2-enal
• Synonyms: trans-2-Undecenal; 2-UNDECEN-1-AL; 反-2-十一碳烯醛

Database IDs

• CAS Number: 53448-07-0
• EC Number: 258-559-3; 219-564-6
• MDL Number: MFCD00014680
• Beilstein Number: 1762239
• PubChem SID: 24901695; 162106495
• PubChem CID: 5283356
• FEMA ID: 3423
• Council of Europe Number: 11827
• Flavis Number: 5.184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8729467
• LogD (pH = 7.4): 3.8729467
• Log P: 3.8729467
• Molar Refractivity: 54.2465 cm^3
• Polarizability: 20.843636 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/10 mmHg(lit.); 115°C/10mm
• Flash Point: 104°C(219°F); 113 °C; 235.4 °F
• Density: 0.844; 0.849 g/mL at 25 °C(lit.)
• Refractive Index: 1.4570; n20/D 1.457(lit.)
• Organoleptic: orange; herbaceous; fruity

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38; 50/53
• Safety Statements: 23-26-37; 61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H400
• GHS Precautionary statements: P273; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥90%; 95%, remainder mainly cis-isomer
• Grade: Halal; Kosher; NI
• Impurities: 0.1-3.5% cis-2-undecenal
• Contains: 0.50% alpha-tocopherol, synthetic as additive
• Linear Formula: CH3(CH2)7CH=CHCHO

DETAILS

MP Biomedicals - 05218570

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W342300

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum