12-hydroxydodecanoic acid

• ChemBase ID: 3358
• Molecular Formular: C12H24O3
• Molecular Mass: 216.31716
• Monoisotopic Mass: 216.17254463
• SMILES: C(CCCCCCCCCCC(=O)O)O
• Canonical SMILES: OCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
• InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxydodecanoic acid
• IUPAC Traditional name: 12-hydroxydodecanoic acid
• Synonyms: 12-Hydroxylauric acid; 12-Hydroxydodecanoic acid; 12-Hydroxydodecanoic Acid; 12-羟基月桂酸; 12-羟基十二酸

Database IDs

• CAS Number: 505-95-3
• EC Number: 208-025-0
• MDL Number: MFCD00002739
• Beilstein Number: 1238370
• PubChem SID: 160966799; 24879159; 24851879; 46507831
• PubChem CID: 79034

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.385824
• LogD (pH = 7.4): 0.62668896
• Log P: 3.0416296
• Molar Refractivity: 60.6083 cm^3
• Polarizability: 23.966352 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -3.0
• Solubility (Water): 2.14e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 85-88 °C; 85-88 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 95+%; 97%
• Grade: purum
• Linear Formula: HO(CH2)11COOH

DETAILS

MP Biomedicals - 02157430

Purity: 97%+
Off-white powder

DrugBank - DB03704

Drug information: experimental

Sigma Aldrich - 198781

Packaging
1, 5, 25 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. 198781.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.