dec-9-enoic acid

• ChemBase ID: 7829
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: OC(=O)CCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCC(=O)O
• InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
• InChIKey: KHAVLLBUVKBTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dec-9-enoic acid
• IUPAC Traditional name: 9-decenoic acid
• Synonyms: 9-Decenoic acid; 9-Decenoic acid; 9-癸烯酸

Database IDs

• CAS Number: 14436-32-9
• EC Number: 238-410-9
• MDL Number: MFCD00036663
• PubChem SID: 160971136; 24901836
• PubChem CID: 61743
• FEMA ID: 3660
• Council of Europe Number: 10090
• Flavis Number: 8.065

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6572495
• LogD (pH = 7.4): 0.9035929
• Log P: 3.2851827
• Molar Refractivity: 49.5217 cm^3
• Polarizability: 19.414877 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.918 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; 90%
• Grade: Halal; Kosher; NI
• Compostion: decenoic acid, ≥95% (mixture of isomers)
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: H2C=CH(CH2)7CO2H

DETAILS

Sigma Aldrich - W366005

Packaging
1 kg in glass bottle
1 sample in glass bottle
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. W366005.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.