12-hydroxyoctadecanoic acid

• ChemBase ID: 108898
• Molecular Formular: C18H36O3
• Molecular Mass: 300.47664
• Monoisotopic Mass: 300.26644501
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
• InChIKey: ULQISTXYYBZJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxyoctadecanoic acid
• IUPAC Traditional name: DL-12-hydroxy stearic acid
• Synonyms: 12-HYDROXYSTEARIC ACID PRACTICAL GRADE; 12-HSA; 12-Hydroxystearic acid; 12-Hydroxyoctadecanoic acid; 12-Hydroxyoctadecanoic acid; 12-Hydroxystearic acid; 12-Hydroxyoctadecanoic acid; 12-羟基硬脂酸; 12-羟基十八酸; 12-羟基硬酯酸

Database IDs

• CAS Number: 106-14-9
• EC Number: 203-366-1
• MDL Number: MFCD00004592
• Beilstein Number: 1726730
• PubChem SID: 24853156; 24880176; 162095036
• PubChem CID: 7789

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.103196
• LogD (pH = 7.4): 3.3440611
• Log P: 5.7590017
• Molar Refractivity: 87.9551 cm^3
• Polarizability: 35.0099 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-77°C; 74-76 °C(lit.)

Safety Information

• RTECS: WI3700000; WI3850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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: ≥70% (GC); 95+%; 99%; tech. 85%
• Grade: PRACTICAL; technical
• Impurities: 10-30% stearic acid
• Linear Formula: CH3(CH2)5CH(OH)(CH2)10COOH

DETAILS

MP Biomedicals - 05209155

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 219967

Packaging
1 g in glass bottle