(11Z)-hexadec-11-enal

• ChemBase ID: 53052
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: C(=O)CCCCCCCCC/C=C\CCCC
• Canonical SMILES: CCCC/C=C\CCCCCCCCCC=O
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-
• InChIKey: AMTITFMUKRZZEE-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z)-hexadec-11-enal
• IUPAC Traditional name: (11Z)-hexadec-11-enal
• Synonyms: (Z)-11-Hexadecenal; (Z)-11-HDAL; cis-11-Hexadecenal; 顺-11-十六碳醛; 顺-11-十六烷烯醛

Database IDs

• CAS Number: 53939-28-9
• EC Number: 258-876-7
• MDL Number: MFCD00010124
• Beilstein Number: 1867354
• PubChem SID: 24874124; 24854976; 162057815
• PubChem CID: 5364495

CALCULATED PROPERTIES

• Acid pKa: 17.785515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.736045
• LogD (pH = 7.4): 5.736045
• Log P: 5.736045
• Molar Refractivity: 77.2748 cm^3
• Polarizability: 30.076256 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 141.8 °F; 61 °C; 61°C(141°F)
• Density: 0.963 g/mL at 20 °C(lit.)
• Refractive Index: 1.4526; n20/D 1.455; n20/D 1.455(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: MM0350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H227; H315-H319-H335-H400
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95%
• Grade: purum
• Linear Formula: CH3(CH2)3CH=CH(CH2)9CHO

DETAILS

Sigma Aldrich - 249084

Packaging
100 mg in glass bottle

Sigma Aldrich - 52285

Application
Pheromone for many species