(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid

• ChemBase ID: 133181
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
• Canonical SMILES: CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
• InChI: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
• InChIKey: KUKJHGXXZWHSBG-WBGSEQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
• IUPAC Traditional name: 12-HHTrE
• Synonyms: 12(S)-HHT; 12(S)-Hydroxy-(5Z,8E,10E)-heptadecatrienoic acid

Database IDs

• CAS Number: 54397-84-1
• MDL Number: MFCD00057833
• PubChem SID: 162227458; 24895472
• PubChem CID: 5283141

CALCULATED PROPERTIES

• Acid pKa: 4.889631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.679468
• LogD (pH = 7.4): 1.9125578
• Log P: 4.3845754
• Molar Refractivity: 86.5499 cm^3
• Polarizability: 32.44671 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: ethanol solution

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~95% (HPLC)
• Shipped in: dry ice