octadec-6-enoic acid

• ChemBase ID: 111101
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)
• InChIKey: CNVZJPUDSLNTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-6-enoic acid
• IUPAC Traditional name: 6-octadecenoic acid
• Synonyms: PETROSELINIC ACID; cis-6-OCTADECENOIC ACID; 5-Heptadecylene-1-carboxylic acid; 6-Octadecylenic acid; cis-6-Octadecenoic acid; C18:1n-12; Petroselinic acid

Database IDs

• CAS Number: 593-39-5
• EC Number: 209-789-8
• MDL Number: MFCD00046561
• PubChem SID: 24898972; 162103021
• PubChem CID: 5282754

CALCULATED PROPERTIES

• Acid pKa: 4.8858213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.075634
• LogD (pH = 7.4): 4.308317
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

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
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C18H34O2

DETAILS

MP Biomedicals - 05217741

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P8750

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P8750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P8750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.