undec-9-ynoic acid

• ChemBase ID: 119459
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C(#CCCCCCCCC(=O)O)C
• Canonical SMILES: CC#CCCCCCCCC(=O)O
• InChI: InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)
• InChIKey: ZOYDMFOVPQMSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undec-9-ynoic acid
• IUPAC Traditional name: 9-undecynoic acid
• Synonyms: 9-Undecinsäure; 9-Undecynoic acid; 9-Hendecynoic Acid; 9-Undecynoic Acid; undec-9-ynoic acid; 9-十一炔酸

Database IDs

• CAS Number: 22202-65-9
• MDL Number: MFCD00778750
• PubChem SID: 162107818; 24884955
• PubChem CID: 1747486

CALCULATED PROPERTIES

• Acid pKa: 4.7711043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8159027
• LogD (pH = 7.4): 1.0399641
• Log P: 3.618446
• Molar Refractivity: 53.44 cm^3
• Polarizability: 20.401482 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C11H18O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 668044

Packaging
1 g in glass bottle

Toronto Research Chemicals - U789010

A lipophilic acid that may possess antimicrobial activity.

REFERENCES

• Kabara, J., et al.: Lipids, 12, 753 (1977)