(2E)-tridec-2-enal

• ChemBase ID: 111156
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: CCCCCCCCCC/C=C/C=O
• Canonical SMILES: CCCCCCCCCC/C=C/C=O
• InChI: InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3
• InChIKey: VMUNAKQXJLHODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-tridec-2-enal; tridec-2-enal
• IUPAC Traditional name: 2-tridecenal
• Synonyms: trans-2-Tridecenal; 2-TRIDECEN-1-AL; 2-十三烯醛

Database IDs

• CAS Number: 7774-82-5
• EC Number: 231-883-2
• MDL Number: MFCD00014675
• PubChem SID: 24901201; 162097022
• PubChem CID: 5283363
• FEMA ID: 3082
• Council of Europe Number: 2011
• Flavis Number: 5.078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.762084
• LogD (pH = 7.4): 4.762084
• Log P: 4.762084
• Molar Refractivity: 63.4485 cm^3
• Polarizability: 24.536457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-118 °C/10 mmHg(lit.)
• Density: 0.85 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: citrus; waxy

Safety Information

• RTECS: YD4593000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥92%
• Grade: Halal; Kosher; NI
• Contains: 0.50% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)9CH=CHCHO

DETAILS

MP Biomedicals - 05217969

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W308218

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