(13E)-octadec-13-enoic acid

• ChemBase ID: 131248
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCC/C=C/CCCCCCCCCCCC(=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/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+
• InChIKey: BDLLSHRIFPDGQB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13E)-octadec-13-enoic acid
• IUPAC Traditional name: (13E)-octadec-13-enoic acid
• Synonyms: trans-13-Octadecenoic acid

Database IDs

• CAS Number: 693-71-0
• MDL Number: MFCD00213814
• PubChem SID: 24897956; 162225526
• PubChem CID: 6161490

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.127993
• LogD (pH = 7.4): 4.368858
• 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

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% (GC)

DETAILS

Sigma Aldrich - O1883

包装
Sealed ampule under argon.