undecanal

• ChemBase ID: 3715
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCCCCCCCCCC=O
• Canonical SMILES: CCCCCCCCCCC=O
• InChI: InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
• InChIKey: KMPQYAYAQWNLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecanal
• IUPAC Traditional name: @undecanal; undecanal
• Synonyms: n-Undecyl aldehyde; Undecylic aldehyde; Undecanal; Undecanal; Undecyl aldehyde; 十一碳醛; 十一醛

Database IDs

• CAS Number: 112-44-7
• EC Number: 203-972-6
• MDL Number: MFCD00007016
• Beilstein Number: 1753213
• PubChem SID: 46505996; 160967153; 24900631; 24901460
• PubChem CID: 8186
• FEMA ID: 3092
• Wikipedia Title: Undecanal
• Council of Europe Number: 121
• Flavis Number: 5.034

CALCULATED PROPERTIES

ALOGPS 2.1

• LOG S: -4.93
• Solubility (Water): 2.01e-03 g/l
• Log P: 4.98

JChem

• Molar Refractivity: 53.1532 cm^3
• Polarizability: 21.078753 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 17.785515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8751233
• LogD (pH = 7.4): 3.8751233
• Log P: 3.8751233

PROPERTIES

Physical Property

• Melting Point: -2 °C(lit.); -2°C; -2°C
• Boiling Point: 109°C; 109-115 °C/5 mmHg(lit.); 110-112°C/12mm
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C
• Density: 0.825 g cm^-3; 0.825 g/mL at 25 °C(lit.); 0.827
• Refractive Index: 1.4340; n20/D 1.4322(lit.)
• Vapor Density: 5.94 (vs air)
• Organoleptic: orange; fatty; rose; waxy

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive
• RTECS: YQ1500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38; R36/37/38
• Safety Statements: 26; S:20-25-26-37/39; S26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~95%; ≥96%; 95+%; 97%
• Grade: Halal; Kosher; NI
• Contains: 0.025% BHT as stabilizer
• Linear Formula: CH3(CH2)9CHO

DETAILS

MP Biomedicals - 02191150

Purity: ~95%
Pheromone for Galleria mellonella
Polymerization may occur during storage resulting in formation of
insolubles.

DrugBank - DB04093

Drug information: experimental

Sigma Aldrich - U2202

Packaging
25 g in glass bottle
Application
Sex pheromone of the greater wax moth.1

Sigma Aldrich - W309206

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in poly drum