undecanoic acid

• ChemBase ID: 74460
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: O=C(CCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
• InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecanoic acid
• IUPAC Traditional name: undecanoic acid
• Synonyms: Undecanoic acid; Undecanoic acid 98%; Hendecanoic acid; UNDECANOIC ACID; Undecylic acid; 十一碳酸; 十一烷酸; 十一烷酸; 十一酸

Database IDs

• CAS Number: 112-37-8
• EC Number: 203-964-2
• MDL Number: MFCD00002730
• Beilstein Number: 1759287
• PubChem SID: 24850347; 24889267; 24889765; 24901583; 162039379
• PubChem CID: 8180
• CHEBI ID: 32368
• CHEMBL: 108030
• Chemspider ID: 7888
• FEMA ID: 3245
• Wikipedia Title: Undecylic_acid
• Council of Europe Number: 696
• Flavis Number: 8.042

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.377934
• LogD (pH = 7.4): 1.6187989
• Log P: 4.0337396
• Molar Refractivity: 54.0786 cm^3
• Polarizability: 21.497852 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless crystals
• Melting Point: 26-29°C; 28.6°C; 28-29°C; 28-31 °C(lit.); 29 - 31°C; 29 °C (84 °F); 29°C
• Boiling Point: 228 °C/160 mmHg(lit.); 248-250 °C(lit.); 283-285°C; 284 °C (543 °F); 284°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.89 g/cm3; 0.891 at 30 °C (water = 1); 0.891 g/ml
• Vapor Pressure: Very low at 25 °C, 1 mm Hg (0.133 kPa) at 101 °C
• Hydrophobicity(logP): 4.567
• Viscosity: mPa·s
• Organoleptic: oily

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: YQ2275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; 26-37; S26 S36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Corrosive
• NFPA704:
  

  2

  3
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >99%; ≥97%; ≥97.0% (GC); ≥99.0% (GC); 95%; 95+%; 98%
• Grade: analytical standard; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)9COOH

DETAILS

MP Biomedicals - 05219703

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158320

Purity: >99%

MP Biomedicals - 02158321

Purity: 98%

Sigma Aldrich - W324507

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

Sigma Aldrich - 171476

Packaging
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 171476.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.